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List of which calculations are completed at HF /aug-cc-pVTZ

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 LiH Lithium Hydride 1ΣC∞v
23 LiH- lithium hydride anion 2ΣC∞v
24 LiH+ lithium hydride cation 2ΣC∞v
25 NaH sodium hydride 1ΣC∞v
26 NaH- sodium hydride anion 2ΣC∞v
27 NaH+ sodium hydride cation 2ΣC∞v
28 CuH Copper monohydride 1ΣC∞v
29 Be Beryllium atom 1SKh
30 Be- Beryllium atom anion 2PKh
31 Be+ Beryllium atom cation 2SKh
32 Mg Magnesium atom 1SKh
33 Mg- Magnesium atom anion 2PKh
34 Mg+ Magnesium atom cation 2SKh
35 BeH beryllium monohydride 2ΣC∞v
36 BeH- berylium monohydride anion 1ΣC∞v
37 BeH+ beryllium monohydride cation 1ΣC∞v
38 MgH magnesium monohydride 2ΣC∞v
39 MgH- magnesium monohydride anion 1ΣC∞v
40 MgH+ magnesium monohydride cation 1ΣC∞v
41 TiH Titanium monohydride 4ΦC∞v
42 ZnH+ Zinc, protonated   
43 BeH2 beryllium dihydride 1ΣgD∞h
44 BeH2+ Beryllium dihydride cation 2ΣC∞v
45 BeH2+ Beryllium dihydride cation 2ΣuD∞h
46 BeH2+ Beryllium dihydride cation   
47 MgH2 magnesium dihydride 1ΣgD∞h
48 B Boron atom 2PKh
49 B Boron atom 4PKh
50 B- Boron atom anion 3PKh
51 B+ Boron atom cation 1SKh
52 Al Aluminum atom 2PKh
53 Al- Aluminum atom anion 3PKh
54 Al+ Aluminum atom cation 1SKh
55 Sc Scandium atom 2DKh
56 Sc+ Scandium cation 3DKh
57 Ga Gallium atom 2P 
58 Ga- Gallium atom anion 3POh
59 Ga+ Gallium atom cation 1S 
60 BH Boron monohydride 1ΣC∞v
61 BH Boron monohydride 3ΠC∞v
62 BH- boron monohydride anion 2ΠC∞v
63 BH- boron monohydride anion 4ΣC∞v
64 BH+ boron monohydride cation 2ΣC∞v
65 AlH aluminum monohydride 1ΣC∞v
66 AlH- aluminum monohydride anion 2ΠC∞v
67 AlH+ aluminum monohydride cation 2ΣC∞v
68 ScH Scandium monohydride 1ΣC∞v
69 ScH+ Scandium monohydride cation 2ΣC∞v
70 GaH Gallium monohydride 1ΣC∞v
71 GaH+ Gallium monohydride cation 2ΣC∞v
72 BH2 boron dihydride 2A1C2v
73 BH2- boron dihydride anion 3B1C2v
74 BH2- boron dihydride anion 1A1C2v
75 BH2+ Boron dihydride cation 1ΣgD∞h
76 AlH2 aluminum dihydride 2A1C2v
77 AlH2- aluminum dihydride anion 1A1C2v
78 AlH2+ aluminum dihydride cation 1ΣgD∞h
79 BH3 boron trihydride 1A1'D3h
80 BH3- boron trihydride anion 2A2"D3h
81 BH3+ boron trihydride cation 2E'D3h
82 BH3+ boron trihydride cation 2B2C2v
83 BH3+ boron trihydride cation  C2v
84 AlH3 aluminum trihydride 1A1'D3h
85 AlH3- aluminum trihydride anion 2A2"D3h
86 AlH3- aluminum trihydride anion  C3v
87 AlH3+ aluminum trihydride cation 2ED3h
88 AlH3+ aluminum trihydride cation 2A1C2v
89 ScH3 Scandium trihydride 1A1'D3h
90 ScH3 Scandium trihydride 1A1C3v
91 GaH3 Gallium trihydride 1A1'D3h
92 BH4 borohydride 2B2C2v
93 BH4- borohydride anion 1A1Td
94 AlH4- Aluminum tetrahydride anion 1A1Td
95 C Carbon atom 3P0Kh
96 C Carbon atom 3P1Kh
97 C- Carbon atom anion 4SKh
98 C- Carbon atom anion 2DKh
99 C+ Carbon atom cation 2PKh
100 Si Silicon atom 3PKh
101 Si Silicon atom 1SKh
102 Si- Silicon atom anion 4SKh
103 Si+ Silicon atom cation 2PKh
104 Ge Germanium atom 3PKh
105 Ge- Germanium anion 4SKh
106 Ge+ Germanium cation 2PKh
107 CH Methylidyne 2Π1/2C∞v
108 CH Methylidyne 4Σ-C∞v
109 CH- methylidyne anion 3ΣC∞v
110 CH+ Methylidyne cation 1ΣC∞v
111 SiH Silylidyne 2ΠC∞v
112 SiH- silicon monohydride anion 3ΣC∞v
113 SiH+ silicon monohydride cation 1ΣC∞v
114 GeH germylidene 2ΠC∞v
115 GeH+ Germaniun monohyrdide cation 1ΣC∞v
116 CH2 Methylene 3B1C2v
117 CH2 Methylene 3ΣGD∞h
118 CH2 Methylene 1A1C2v
119 CH2- methylene anion 2B1C2v
120 CH2+ methylene cation 2A1C2v
121 CH2+ methylene cation 2ΠD∞h
122 SiH2 silicon dihydride 1A1C2v
123 SiH2 silicon dihydride 3B1C2v
124 SiH2- silicon dihydride anion 2B1C2v
125 SiH2+ silicon dihydride cation 2A1C2v
126 GeH2 germylene 1A1C2v
127 GeH2- germylene anion 2B1C2v
128 CH3 Methyl radical 2A1D3h
129 CH3- methyl anion 1A1C3v
130 CH3+ methyl cation 1A1'D3h
131 SiH3 Silyl radical 2A1C3v
132 SiH3- Silyl anion 1A1C3v
133 SiH3+ Silyl cation 1A1'D3h
134 GeH3 Germyl radical 2A1C3v
135 GeH3+ germyl cation 1A1'D3h
136 CD4 methane-d4 1A1Td
137 CH2D2 methane-d2 1A1C2v
138 CH3D methane-d 1A1C3v
139 CH4 Methane 1A1Td
140 CH4- Methane anion 2A1Td
141 CH4- Methane anion 2A1C3v
142 CH4+ Methane cation 2B1C2v
143 CH4+ Methane cation 2T2Td
144 CH4+ Methane cation 2B2D2d
145 CHD3 methane-d3 1A1C3v
146 SiH2D2 silane-d2   
147 SiH4 Silane 1A1Td
148 GeH4 Germane 1A1Td
149 SiH5+ Silane, protonated   
150 N Nitrogen atom 4SKh
151 N- Nitrogen atom anion 3SKh
152 N+ Nitrogen atom cation 3PKh
153 P Phosphorus atom 4SKh
154 P- Phosphorus atom anion 3PKh
155 P+ Phosphorus atom cation 3PKh
156 V Vanadium atom 4FKh
157 V+ Vanadium atom cation 5DKh
158 As Arsenic atomic 4SKh
159 As- Arsenic anion 3PKh
160 As+ Arsenic cation 3PKh
161 NH Imidogen 3Σ-C∞v
162 NH Imidogen 1Σ+C∞v
163 NH- Imidogen anion 2ΠC∞v
164 NH+ imidogen cation 2ΠC∞v
165 PH phosphorus monohydride 3Σ-C∞v
166 PH phosphorus monohydride 1ΔC∞v
167 PH- phosphorus monohydride anion 2ΠC∞v
168 PH+ phosphorus monohydride cation 2ΠC∞v
169 AsH Arsenic monohydride 3ΣC∞v
170 AsH Arsenic monohydride 1ΣC∞v
171 AsH+ Arsenic monohydride cation 2ΠC∞v
172 ND2 Amidogen-d2 2B1C2v
173 NH2 Amino radical 2B1C2v
174 NH2- amino anion 1A1C2v
175 NH2+ Amino cation 3B1C2v
176 NH2+ Amino cation 1A1C2v
177 PH2 Phosphino radical 2B1C2v
178 PH2- Phosphino anion 1A1C2v
179 PH2+ Phosphino cation 1A1C2v
180 AsH2 Arsenic dihydride 2A1C2v
181 AsH2+ Arsenic dihydride cation 1A1C2v
182 ND3 Ammonia-d3 1A1C3v
183 NH3 Ammonia 1A1C3v
184 NH3- Ammonia anion 2A1C3v
185 NH3+ ammonia cation 2A2"D3h
186 PH3 Phosphine 1A1C3v
187 PH3+ Phosphine cation 2A1C3v
188 AsH3 Arsine 1A1C3v
189 AsH3+ Arsine cation 2A1C3v
190 AsH4+ Arsonium   
191 NH4 Ammonium radical   
192 NH4+ ammonium cation 1A1Td
193 PH4 Phosphoranyl radical   
194 PH4+ phosphonium cation   
195 O Oxygen atom 3SKh
196 O- Oxygen atom anion 2PKh
197 O+ Oxygen atom cation 4SKh
198 S Sulfur atom 3PKh
199 S Sulfur atom   
200 S- Sulfur atom anion 2PKh
201 S+ Sulfur atom cation 4SKh
202 Se Selenium atom 3PKh
203 Se- Selenium atom anion 2PKh
204 Se+ Selenium atom cation 4SKh
205 DO Hydroxyl-d 2ΠC∞v
206 OH Hydroxyl radical 2ΠC∞v
207 OH- hydroxide anion 1ΣC∞v
208 OH+ hydoxyl cation 3ΣC∞v
209 OH+ hydoxyl cation 1ΣC∞v
210 DS Mercapto-d 2ΠC∞v
211 HS Mercapto radical 2ΠC∞v
212 HS- mercapto anion 1ΣC∞v
213 HS+ sulfur monohydride cation 3ΣC∞v
214 CrH Chromium hydride 6ΣC∞v
215 CrH+ Chromium hydride cation 5ΣC∞v
216 HSe Selenium monohydride 2ΠC∞v
217 HSe- selenium monohydride anion 1ΣC∞v
218 HSe+ selenium monohydride cation 3ΣC∞v
219 HSe+ selenium monohydride cation 1ΣC∞v
220 D2O Deuterium oxide 1A1C2v
221 H2O Water 1A1C2v
222 H2O- water anion 2A1C2v
223 H2O- water anion 2A'Cs
224 H2O+ water cation 2B1C2v
225 HDO Water-d1 1A1C2v
226 D2S Hydrogen sulfide-d2 1A1C2v
227 H2S Hydrogen sulfide 1A1C2v
228 H2S- Hydrogen sulfide anion 2A'Cs
229 H2S+ Hydrogen sulfide cation 2B1C2v
230 H2Se Hydrogen selenide 1A1C2v
231 H2Se+ Hydrogen selenide cation 2B1C2v
232 H3O+ hydronium cation 1A1C3v
233 H3S+ Sulfonium cation 1A1C3v
234 H3Se+ Hydrogen Selenide, protonated 1A1C3v
235 F Fluorine atom 2PKh
236 F- Fluorine atom anion 1SKh
237 F+ Fluorine atom cation 3SKh
238 F+ Fluorine atom cation 1DKh
239 Cl Chlorine atom 2PKh
240 Cl- Chlorine atom anion 1SKh
241 Cl+ Chlorine atom cation 3PKh
242 Cl+ Chlorine atom cation 1DKh
243 Br Bromine atom 2PKh
244 Br- Bromine atom anion 1SKh
245 Br+ Bromine atom cation 3PKh
246 DF Hydrofluoric acid-d 1ΣC∞v
247 HF Hydrogen fluoride 1ΣC∞v
248 HF- hydrogen fluoride anion 2ΣC∞v
249 HF+ hydrogen fluoride cation 2ΠC∞v
250 DCl Hydrochloric acid-d 1ΣC∞v
251 HCl Hydrogen chloride 1ΣC∞v
252 HCl- hydrogen chloride anion 2ΣC∞v
253 HCl+ hydrogen chloride cation 2ΠC∞v
254 HBr hydrogen bromide 1ΣC∞v
255 HBr- hydrogen bromide anion 2ΣC∞v
256 HBr+ hydrogen bromide cation 2ΠC∞v
257 H2F+ dihydrogen fluoride cation 1A1C2v
258 H2Cl+ dihydrogen monochloride cation 1A1C2v
259 H2Br+ protonated hydrogen bromide 2A1C2v
260 Ne Neon atom 1SKh
261 Ne Neon atom   
262 Ne- Neon atom anion 2SKh
263 Ne+ Neon atom cation 2PKh
264 Ar Argon atom 1SKh
265 Ar- Argon atom anion 2SKh
266 Ar+ Argon atom cation 2PKh
267 Kr Krypton atom 1SKh
268 Kr+ Krypton cation 2PKh
269 HeLi+ Helium Lithium cation   
270 NeH neon hydrogen 2ΣC∞v
271 NeH+ neon hydrogen cation 1ΣC∞v
272 ArH+ Argon hydride cation 1ΣC∞v
273 KrH+ Protonated Krypton 1ΣC∞v
274 H2Ar H2 Ar dimer 1ΣC∞v
275 Li2 Lithium diatomic 1ΣgD∞v
276 Li2- lithium diatomic anion 2ΣuD∞h
277 Li2+ lithium diatomic cation 2ΣgD∞h
278 NaLi lithium sodium 1ΣC∞v
279 NaLi- lithium sodium anion 2ΣC∞v
280 NaLi+ lithium sodium cation 2ΣC∞v
281 Na2 Sodium diatomic 1ΣgD∞h
282 Na2- sodium diatomic anion 2ΣuD∞h
283 Na2+ sodium diatomic cation 2ΣgD∞h
284 LiBe Lithium Beryllium 2ΣC∞v
285 LiMg Lithium magnesium 2ΣC∞v
286 NaBe Sodium Beryllium 2ΣC∞v
287 NaMg Sodium Magnesium 2ΣC∞v
288 Be2 Beryllium diatomic 1ΣgD∞h
289 Be2 Beryllium diatomic 3ΠgD∞h
290 Be2- Beryllium diatomic anion 2ΠuD∞h
291 Be2+ Beryllium diatomic cation 2ΣuD∞h
292 BeMg Beryllium Magnesium 1ΣC∞v
293 Mg2 Magnesium diatomic 1ΣgD∞h
294 Mg2- magnesium diatomic anion 2ΠUD∞h
295 Mg2+ magnesium diatomic cation 2ΣuD∞h
296 LiB Lithium boride 3ΠC∞v
297 LiAl Lithium Aluminum   
298 NaAl Sodium aluminum 1ΣC∞v
299 BeB Beryllium monoboride 2ΠC∞v
300 B2 Boron diatomic 3ΣgD∞h
301 B2 Boron diatomic 1ΣgD∞h
302 B2 Boron diatomic 5ΣuD∞h
303 B2- Boron diatomic anion 4ΣgD∞h
304 B2+ Boron diatomic cation 2ΠD∞h
305 BAl Boron Aluminum 3ΣC∞v
306 Al2 Aluminum diatomic 3ΣgD∞h
307 Al2 Aluminum diatomic 1ΣgD∞h
308 Al2- aluminum diatomic anion 4ΣgD∞h
309 Al2+ aluminum diatomic cation 2ΣgD∞h
310 BGa Boron Gallium 3ΣC∞v
311 AlGa Aluminum Gallium 3ΣC∞v
312 AlGa Aluminum Gallium 1ΣC∞v
313 Ga2 Gallium diatomic 3Piu 
314 HBBH Diborane(2) 3ΣGD∞h
315 LiBH4 Lithium borohydride 1A1C3v
316 B2H4 Diborane(4) D2d 1A1D2d
317 HBHHBH Diborane(4) C2V 1A1C2v
318 B2H6 Diborane 1AgD2h
319 Al2H6 dialane 1AGD2h
320 Ga2H6 digallane 1AGD2h
321 LiC Lithium Carbide 4ΣC∞v
322 BeC Beryllium Carbide 3Σ-C∞v
323 BeC Beryllium Carbide   
324 BC boron monocarbide 4Σ-C∞v
325 BC boron monocarbide 2ΠC∞v
326 BC- boron monocarbide anion 3ΠuC∞v
327 BC- boron monocarbide anion 1Σg+C∞v
328 BC+ boron monocarbide cation 3ΣC∞v
329 BC+ boron monocarbide cation 1ΣC∞v
330 AlC Aluminum carbide 4ΣC∞v
331 BSi Boron silicide 4ΣC∞v
332 BSi Boron silicide 2ΣC∞v
333 C2 Carbon diatomic 1Σg+D∞h
334 C2 Carbon diatomic 3ΠuD∞h
335 C2- carbon diatomic anion 2ΣgD∞h
336 C2+ carbon diatomic cation 4ΣgD∞h
337 C2+ carbon diatomic cation 2ΠD∞h
338 SiC silicon monocarbide 3ΣC∞v
339 SiC silicon monocarbide 1ΣC∞v
340 SiC- silicon monocarbide anion 2ΣgC∞v
341 SiC+ silicon monocarbide cation 2ΠC∞v
342 Si2 Silicon diatomic 3ΣgD∞h
343 Si2 Silicon diatomic 1ΣgD∞h
344 Si2- silcon diatomic anion 2ΣgD∞h
345 Si2+ silcon diatomic cation 2ΠD∞h
346 GeC Germanium monocarbide 1ΣC∞v
347 GeC Germanium monocarbide   
348 SiGe Silicon Germanium   
349 Ge2 Germanium diatomic 3ΣgD∞h
350 C2H Ethynyl radical 2ΣC∞v
351 C2H- Ethynyl anion 1ΣC∞v
352 C2H+ Ethynyl cation 3ΠC∞v
353 C2H+ Ethynyl cation 1ΣC∞v
354 C2H2 Acetylene 1ΣgD∞h
355 C2H2+ acetylene cation 2ΠuD∞h
356 C2H2+ acetylene cation   
357 CCH2 vinylidene 1A1C2v
358 CCH2 vinylidene 3B2C2v
359 H2CC- vinylidene anion   
360 HCCH- acetylene anion   
361 HCCH- acetylene anion   
362 Si2H2 disilyne   
363 Si2H2 disilyne   
364 Si2H2 disilyne   
365 Si2H2 disilyne   
366 CH3Li methyl lithium 1A1C3v
367 CH2BH methyleneborane 1A1C2v
368 C2H3 vinyl 2A'Cs
369 C2H3- vinyl anion 1A'Cs
370 C2H3+ vinyl cation 1A1C2V bridging H
371 C2H3+ vinyl cation 1A1C2V HCCH2
372 C2H4 Ethylene 1AgD2h
373 C2H4- Ethylene anion 2B2gD2h
374 C2H4- Ethylene anion 2AgC2h
375 C2H4+ Ethylene cation 2B3uD2h
376 C2H4+ Ethylene cation 2B3D2
377 CH3CH methylmethylene 3A"Cs
378 CH2SiH2 silaethylene 1A1C2v
379 Si2H4 Disilene   
380 Si2H4 Disilene   
381 Si2H4 Disilene   
382 CH3BH2 methylborane 1A'Cs
383 C2H5 Ethyl radical 2A'Cs
384 C2H5- Ethyl anion 1A'Cs
385 C2H5+ Ethyl cation 1A1C2v
386 C2H6 Ethane 1A1gD3d
387 C2H6 Ethane 1A1'D3h
388 C2H6+ ethane cation 2BgC2h
389 C2H6+ ethane cation 2AgCi
390 CH3SiH3 methyl silane 1A1C3
391 Si2H6 disilane 1EuD3d
392 GeH3CH3 methyl germane 1A1C3v
393 C2H7+ Ethane, protonated 1AC2
394 LiN Lithium Nitride 3ΣC∞v
395 LiN Lithium Nitride 1ΣC∞v
396 LiN+ Lithium Nitride cation 4ΣC∞v
397 LiP Lithium monophosphide   
398 LiP Lithium monophosphide   
399 BeN Beryllium mononitride 4ΣC∞v
400 BeN Beryllium mononitride 2ΠC∞v
401 BeN- Beryllium mononitride anion 1ΣC∞v
402 BeN+ Beryllium mononitride cation 3ΣC∞v
403 BeN+ Beryllium mononitride cation 1ΣC∞v
404 MgN Magnesium Nitride   
405 MgN Magnesium Nitride   
406 BN- boron nitride anion 2ΣC∞v
407 AlN- aluminum mononitride anion 2ΣC∞v
408 AlN+ aluminum mononitride cation 2ΠC∞v
409 BP Boron monophosphide 3ΠC∞v
410 BP Boron monophosphide 1ΣC∞v
411 AlP Aluminum monophosphide 3ΣC∞v
412 AlP Aluminum monophosphide 3ΠC∞v
413 AlP Aluminum monophosphide 1ΣC∞v
414 GaN Gallium mononitride 3ΠC∞v
415 GaN Gallium mononitride 1ΣC∞v
416 GaP Gallium monophosphide 3ΣC∞v
417 GaP Gallium monophosphide 1ΣC∞v
418 GaAs Gallium arsenide 3Π 
419 GaAs Gallium arsenide 1Σ 
420 BN boron nitride 3ΠC∞v
421 BN boron nitride 1ΣC∞v
422 BN+ boron nitride cation 2ΠC∞v
423 AlN Aluminum nitride 3ΠiC∞v
424 AlN Aluminum nitride 1ΣC∞v
425 CN Cyano radical 2ΣC∞v
426 CN- cyanide anion 1ΣC∞v
427 CN+ Cyano cation 1ΣC∞v
428 CP Carbon monophosphide 2ΣC∞v
429 CP- carbon monophosphide anion 1ΣC∞v
430 CP+ carbon monophosphide cation 3ΣC∞v
431 CP+ carbon monophosphide cation 1ΣC∞v
432 SiN Silicon nitride 2ΣC∞v
433 SiN- silicon mononitride anion 1ΣC∞v
434 SiN+ silicon mononitride cation 3ΠC∞v
435 SiP Silicon monophosphide 2ΠC∞v
436 SiP- Silicon monophosphide anion 1ΣC∞v
437 SiP+ Silicon monophosphide cation 3ΣC∞v
438 SiP+ Silicon monophosphide cation 1ΣC∞v
439 N2 Nitrogen diatomic 1ΣgD∞h
440 N2 Nitrogen diatomic   
441 N2- nitrogen diatomic anion 2ΠgD∞h
442 N2+ diatomic nitrogen cation 2ΣgD∞h
443 PN Phosphorus mononitride 1ΣC∞v
444 PN- phosphorus nitride anion 2ΠC∞v
445 PN+ phosphorus nitride cation 2ΠC∞v
446 P2 Phosphorus diatomic 1ΣgD∞h
447 P2- phosphorus diatomic anion 2ΠgD∞h
448 P2+ phosphorus diatomic cation 2ΠUD∞h
449 AsN Arsenic mononitride 1ΣC∞v
450 AsP Arsenic monophosphide 1ΣC∞v
451 As2 Arsenic diatomic 1ΣgD∞h
452 HNB hydrogen nitrogen boron 2ΣC∞v
453 HNC hydrogen isocyanide 1ΣC∞v
454 HCN Hydrogen cyanide 1ΣC∞v
455 HCN- Hydrogen cyanide anion 2A'Cs
456 HCN+ hydrogen cyanide cation 2ΠC∞v
457 HNC+ hydrogen isocyanide cation   
458 HCP Phosphaethyne 1ΣC∞v
459 HCP+ Phosphaethyne cation   
460 NNH Dinitrogen monohydride 2A'Cs
461 NNH+ Dinitrogen monohydride cation 1ΣC∞v
462 HPO Hydrogen phosphorus oxide 1A'Cs
463 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
464 LiNH2 lithium amide   
465 HBNH Boranimine 1ΣC∞v
466 CNH2 Aminomethylidyne radical 2B2C2v
467 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
468 H2CN Dihydrogen cyanide radical 2B2C2v
469 H2CN+ hydrocyanonium cation 1A1C2v
470 HCNH methyleneazane 2A'CS cis
471 HCNH methyleneazane 2A'CS trans
472 HCNH+ N-protonated HCN 1ΣC∞v
473 H2NN Isodiazene   
474 N2H2 (E)-diazene 1AgC2h
475 N2H2 (Z)-Diazene 1A1C2v
476 N2H2+ trans-diazene cation 2AGC2h
477 CH2NH Methanimine 1A'Cs
478 CH2NH+ Methanimine cation   
479 CHNH2 aminomethylene   
480 CHNH2+ Aminocarbene cation   
481 CH2PH Phosphaethene 1A'Cs
482 BH2NH2 Boranamine   
483 CH2NH2+ methyleneamine cation 1A1C2v
484 N2H4 Hydrazine 1AC2
485 N2H4+ hydrazine cation 2AGC2h
486 P2H4 Diphosphine 1AC2
487 CH3NH2 methyl amine 1A'Cs
488 CH3NH2+ methyl amine cation 2A'Cs
489 CH3PH2 Methyl phosphine 1A'Cs
490 SiH3NH2 Silane, amino   
491 N2H5+ protonated hydrazine 1A'Cs
492 BH3PH3 borane phosphine   
493 BH3NH3 borane ammonia 1A1C3v
494 CH3NH3 methyl ammonium radical 2A1C3v
495 CH3NH3+ protonated methylamine 1A1C3v
496 CH3PH3+ methyl phosphine, protonated 1A1C3v
497 NH3NH3 Ammonia Dimer 1AgC2h
498 NH3NH3 Ammonia Dimer 1A'Cs
499 LiO lithium oxide 2ΣC∞v
500 LiO- lithium oxide anion 1ΣC∞v
501 LiO- lithium oxide anion 3ΣC∞v
502 LiO+ lithium oxide cation 3ΣC∞v
503 LiO+ lithium oxide cation 1ΣC∞v
504 LiS Lithium monosulfide 2ΠC∞v
505 LiS+ Lithium sulfide cation 3ΣC∞v
506 NaO sodium monoxide 2ΣC∞v
507 NaO- sodium oxide anion 1ΣC∞v
508 NaO+ sodium oxide cation 3ΣC∞v
509 NaS Sodium sulfide 2ΠC∞v
510 LiSe Lithium monoselenide   
511 BeO beryllium oxide 1ΣC∞v
512 BeO- Beryllium monoxide anion 2ΣC∞v
513 BeO+ Beryllium monoxide cation 2ΠC∞v
514 BeS beryllium sulfide 1ΣC∞v
515 MgO magnesium oxide 1Σ+C∞v
516 MgO- magnesium oxide anion 2ΣC∞v
517 MgO+ magnesium oxide cation 2ΠC∞v
518 MgS magnesium sulfide 1ΣC∞v
519 MgS- magnesium sulfide anion 2ΣC∞v
520 MgS+ magnesium sulfide cation 2ΠC∞v
521 ZnO zinc monoxide 1ΣC∞v
522 ZnS Zinc sulfide 1Σ+C∞v
523 BeS- Beryllium monosulfide anion 2ΣC∞v
524 BeS+ Beryllium monosulfide cation 2ΠC∞v
525 BO boron monoxide 2ΣC∞v
526 BO- boron monoxide anion 1ΣC∞v
527 AlO Aluminum monoxide 2ΣC∞v
528 AlO- Aluminum monoxide anion 1ΣC∞v
529 AlO+ aluminum monoxide cation 1ΣC∞v
530 BS boron sulfide 2ΣC∞v
531 BS- boron monosulfide anion 1ΣC∞v
532 BS+ boron monosulfide cation 1ΣC∞v
533 AlS Aluminum sulfide 2ΣC∞v
534 AlS- aluminum monosulfide anion 1ΣC∞v
535 AlS+ aluminum monosulfide cation 1ΣC∞v
536 ScO Scandium monoxide 2ΣC∞v
537 GaO Gallium monoxide 2ΣC∞v
538 GaS Gallium monosulfide   
539 BO+ boron monoxide cation 1ΣC∞v
540 CO Carbon monoxide 1ΣC∞v
541 CO Carbon monoxide 3ΠC∞v
542 CO- carbon monoxide anion 2ΠC∞v
543 CO+ carbon monoxide cation 2ΣC∞v
544 CS carbon monosulfide 1ΣC∞v
545 CS- carbon monosulfide anion 2ΠC∞v
546 CS+ carbon monosulfide cation 2ΣC∞v
547 SiO Silicon monoxide 1ΣC∞v
548 SiO- silicon monoxide anion 2ΠC∞v
549 SiO+ silicon monoxide cation 2ΣC∞v
550 SiS silicon monosulfide 1ΣC∞v
551 SiS- silicon monosulfide anion 2ΠC∞v
552 SiS+ silicon monosulfide cation 2ΣC∞v
553 TiO Titanium monoxide 3ΔC∞v
554 CSe Carbon monoselenide 1ΣC∞v
555 CSe- Carbon monoselenide anion 2ΠC∞v
556 CSe+ Carbon monoselenide cation 2ΣC∞v
557 GeO Germanium monoxide 1ΣC∞v
558 GeO+ Germanium monoxide cation 2ΣC∞v
559 GeS Germanium monosulfide 1ΣC∞v
560 SiSe Silicon Monoselenide   
561 SiSe+ Silicon Monoselenide cation   
562 GeSe Germanium monoselenide   
563 NO Nitric oxide 2ΠC∞v
564 NO- nitric oxide anion 3ΣC∞v
565 NO- nitric oxide anion 1ΔC∞v
566 NO+ nitric oxide cation 1ΣC∞v
567 NS Mononitrogen monosulfide 2ΠC∞v
568 NS- nitrogen sulfide anion 3ΣC∞v
569 NS- nitrogen sulfide anion 1ΣC∞v
570 NS+ nitrogen sulfide cation 1ΣC∞v
571 PO Phosphorus monoxide 2ΠC∞v
572 PO- phosphorus monoxide anion 3ΣC∞v
573 PO+ phosphorus monoxide cation 1ΣC∞v
574 PS phosphorus sulfide 2ΣC∞v
575 PS- phosphorus monosulfide anion 3ΣC∞v
576 PS- phosphorus monosulfide anion 1ΣC∞v
577 PS+ phosphorus monosulfide cation 1ΣC∞v
578 VO Vanadium monoxide 4Σ- 
579 AsO Arsenic monoxide 2ΠC∞v
580 NSe Nitrogen monoselenide 2ΠC∞v
581 AsS Arsenic monosulfide 2ΠC∞v
582 PSe Phosphorus monoselenide 2ΠC∞v
583 AsSe Arsenic monoselenide 2ΠC∞v
584 O2 Oxygen diatomic 3ΣgD∞h
585 O2 Oxygen diatomic 1ΔgD∞h
586 O2- oxygen diatomic anion 2ΠD∞h
587 O2-- dioxygen dianion   
588 O2+ diatomic oxygen cation 2ΠgD∞h
589 SO Sulfur monoxide 3ΣC∞v
590 SO Sulfur monoxide 1ΣC∞v
591 SO- sulfur monoxide anion 2ΠC∞v
592 SO+ sulfur monoxide cation 2ΠC∞v
593 S2 Sulfur diatomic 3ΣgD∞h
594 S2 Sulfur diatomic 1ΣD∞h
595 S2- sulfur diatomic anion 2ΠD∞h
596 S2+ sulfur diatomic cation 2ΠD∞h
597 SeO Selenium monoxide 3ΣC∞v
598 SeO Selenium monoxide 1?C∞v
599 SeO- selenium monoxide anion 2ΠC∞v
600 SeO+ selenium monoxide cation 2ΠC∞v
601 SeS Selenium monosulfide 3ΣC∞v
602 SeS- selenium monosulfide anion 2ΠC∞v
603 SeS+ selenium monosulfide cation 2ΠC∞v
604 Se2 Selenium diatomic 3ΣgD∞h
605 Se2 Selenium diatomic 1Σg+D∞h
606 Se2- selenium diatomic anion 2ΠD∞h
607 Se2+ selenium diatomic cation 2ΠgD∞h
608 LiOH lithium hydroxide 1ΣC∞v
609 NaOH sodium hydroxide 1ΣC∞v
610 BeOH beryllium monohydroxide 2A'Cs
611 BeOH beryllium monohydroxide 2ΣC∞v
612 MgOH magnesium hydroxide 2A'Cs
613 HBO Boron hydride oxide 1ΣC∞v
614 HBS hydrogen boron sulfide 1ΣC∞v
615 COH Hydroxymethylidyne   
616 COH+ Carbon Monoxide, protonated 1ΣC∞v
617 HCO Formyl radical 2A'Cs
618 HCO- formyl anion 1A'Cs
619 HCO+ Formyl cation 1ΣC∞v
620 HCS Thioformyl radical 2A'Cs
621 HCS- Thioformyl anion 1A'Cs
622 HCS+ Thioformyl cation 1ΣC∞v
623 HNO Nitrosyl hydride 1A'Cs
624 HNO- Nitrosyl hydride anion 2A"Cs
625 HNO+ Nitrosyl hydride cation 2A'Cs
626 NOH Hydroxyimidogen 3A"Cs
627 NOH+ O-protonated nitric oxide 2A'Cs
628 HNS Sulfur imide 1A'Cs
629 HNS- Sulfur imide anion 2ACs
630 HO2 Hydroperoxy radical 2A"Cs
631 HO2- Hydroperoxy anion 1A'Cs
632 HO2+ Hydroperoxy cation 3A"Cs
633 HO2+ Hydroperoxy cation 1A'Cs
634 HSO+ Sulfur Monoxide, S-protonated   
635 SOH Sulfur Hydroxide   
636 SOH+ Sulfur Monoxide, protonated   
637 HS2 Thiosulfeno radical 2A"Cs
638 H2CO Formaldehyde 1A1C2v
639 H2CO- formaldehyde anion 2A'Cs
640 H2CO- formaldehyde anion   
641 H2CO+ formaldehyde cation 2B2C2v
642 HOCH hydroxycarbene 1A'CS trans
643 HOCH hydroxycarbene 1A'CS cis
644 H2CS Thioformaldehyde 1A1C2v
645 H2CS- thioformaldehyde anion   
646 H2CS- thioformaldehyde anion   
647 H2CS+ thioformaldehyde cation 2B2C2v
648 H2CSe Selenoformaldehyde   
649 H2NO nitroxide 2B1C2v
650 H2NO nitroxide 2A'Cs
651 H2O2 Hydrogen peroxide 1AC2
652 H2O2 Hydrogen peroxide 1AgC2h
653 H2O2+ Hydrogen peroxide cation 2BgC2h
654 H2O2+ Hydrogen peroxide cation 2A1C2v
655 H2OO water oxide   
656 HOSH hydrogen thioperoxide   
657 H2S2 Disulfane 1AC2
658 H2S2+ hydrogen disulfide cation 2BgC2h
659 H2Se2 hydrogen diselenide   
660 CH2OH Hydroxymethyl radical 2AC1
661 CH2OH+ hydroxymethyl cation 1A'Cs
662 CH3O Methoxy radical 2A'C1
663 CH3O- methoxy anion 1A1C3v
664 CH3O+ Methoxy cation 3A1C3v
665 CH3S thiomethoxy 2A'C3v
666 H2CSH+ Thioformaldehyde, protonated 1A'Cs
667 NH2OH hydroxylamine 1A'Cs
668 NH2OH+ Hydroxylamine cation   
669 NH3O Ammonia Oxide 1A1C3v
670 H2POH Phosphinous acid 1A1'CS trans
671 H2POH Phosphinous acid 1A1'CS cis
672 H3PO Phosphine oxide 1A1C3v
673 NH2SH Thiohydroxylamine   
674 NH2SH Thiohydroxylamine   
675 NH3S sulfidoazane   
676 H3O2+ hydrogen peroxide, protonated 1A'Cs
677 CH3OH Methyl alcohol 1A'Cs
678 CH3OH- Methyl alcohol anion 2A'Cs
679 CH3OH- Methyl alcohol anion 2A'CS eclipsed
680 CH3OH+ Methyl alcohol cation 2A"Cs
681 CH3OH+ Methyl alcohol cation 2AC1
682 CH3SH Methanethiol 1A'Cs
683 CH3SH+ Methanethiol cation 2A"Cs
684 SiH3OH silanol   
685 NH2OH2+ protonated hydroxylamine   
686 NH3OH+ N-protonated hydroxylamine   
687 H2OH2O water dimer 1A'Cs
688 CH3OH2+ Methanol, protonated 1A'Cs
689 CH3SH2+ protonated methylsulfide 1A'Cs
690 H2ONH3 Water Ammonia Dimer 1A'C1
691 H5O2+ Dihydroxonium ion 1AC2
692 LiF lithium fluoride 1ΣC∞v
693 LiCl lithium chloride 1ΣC∞v
694 LiCl- lithium chloride anion 2ΣC∞v
695 LiCl+ lithium chloride cation 2ΠC∞v
696 NaF sodium fluoride 1ΣC∞v
697 NaF- sodium fluoride anion 2ΣC∞v
698 NaF+ sodium fluoride cation 2ΣC∞v
699 NaCl Sodium Chloride 1ΣC∞v
700 NaCl- sodium chloride anion 2ΣC∞v
701 NaCl+ sodium chloride cation 2ΠC∞v
702 LiBr Lithium Bromide 1ΣC∞v
703 LiBr- lithium bromide anion 2ΣC∞v
704 LiBr+ lithium bromide cation 2ΠC∞v
705 NaBr Sodium Bromide 1ΣC∞v
706 NaBr- sodium bromide anion 2ΣC∞v
707 NaBr+ sodium bromide cation 2ΠC∞v
708 LiF- lithium fluoride anion 2ΣC∞v
709 LiF+ lithium fluoride cation 2ΠC∞v
710 BeF Beryllium monofluoride 2ΣC∞v
711 BeF- Beryllium monofluoride anion 1ΣC∞v
712 BeF+ Beryllium monofluoride cation 1ΣC∞v
713 BeCl beryllium monochloride 2ΣC∞v
714 MgF Magnesium monofluoride 2ΣC∞v
715 MgF- magnesium fluoride anion 1ΣC∞v
716 MgF+ magnesium fluoride cation 1ΣC∞v
717 MgCl magnesium monochloride 2ΣC∞v
718 MgCl- magnesium monochloride anion 1ΣC∞v
719 MgCl+ magnesium monochloride cation 1ΣC∞v
720 TiCl Titanium Monochloride 4ΣC∞v
721 ZnF Zinc monofluoride 2ΣC∞v
722 BeCl- beryllium monochloride anion 1ΣC∞v
723 BeCl+ beryllium monochloride cation 1ΣC∞v
724 BF Boron monofluoride 1ΣC∞v
725 BF- Boron monofluoride anion 2ΠC∞v
726 BF+ Boron monofluoride cation 2ΣC∞v
727 AlF Aluminum monofluoride 1Σ+C∞v
728 AlF- Aluminum monofluoride anion 2ΠC∞v
729 AlF+ Aluminum monofluoride cation 2ΣC∞v
730 BCl boron monochloride 1ΣC∞v
731 BCl- boron monochloride anion 2ΠC∞v
732 BCl+ boron monochloride cation 2ΣC∞v
733 AlCl Aluminum monochloride 1ΣC∞v
734 AlCl- aluminum monochloride anion 2ΠC∞v
735 AlCl+ aluminum monochloride cation 2ΣC∞v
736 ScF Scandium monofluoride 1ΣC∞v
737 BBr Boron monobromide 1ΣC∞v
738 GaF Gallium monofluoride 1ΣC∞v
739 GaF+ Gallium monofluoride cation 2ΣC∞v
740 AlBr Aluminum monobromide   
741 GaCl Gallium monochloride 1ΣGC∞v
742 GaCl+ Gallium monochloride cation 2ΣC∞v
743 GaBr Gallium monobromide   
744 CF Fluoromethylidyne 2ΠC∞v
745 CF- carbon monofluoride anion 3ΣC∞v
746 CF- carbon monofluoride anion 1ΣC∞v
747 CF+ carbon monofluoride cation 1ΣC∞v
748 CCl carbon monochloride 2ΠC∞v
749 CCl- carbon monochloride anion 3ΣC∞v
750 CCl+ carbon monochloride cation 1ΣC∞v
751 SiF silicon monofluoride 2ΠC∞v
752 SiF- silicon monofluoride anion 3ΣC∞v
753 SiF+ silicon monofluoride cation 1ΣC∞v
754 SiCl Clorosilylidyne 2ΠC∞v
755 SiCl- silicon monochloride anion 3ΣC∞v
756 SiCl+ silicon monochloride cation 1ΣC∞v
757 CBr Carbon monobromide 2ΠC∞v
758 GeF Germanium monofluoride 2ΠC∞v
759 GeF+ Germanium monofluoride cation 1ΣC∞v
760 GeCl Germanium monochloride 2ΠC∞v
761 GeCl+ Germanium monochloride cation   
762 SiBr Silicon monobromide 2ΠC∞v
763 SiBr+ Silicon monobromide cation   
764 NF nitrogen fluoride 3ΣC∞v
765 NF nitrogen fluoride 1ΣC∞v
766 NF- nitrogen monofluorine anion 2ΠC∞v
767 NF+ nitrogen monofluoirde cation 2ΠC∞v
768 NCl nitrogen monochloride 3ΣC∞v
769 NCl nitrogen monochloride 1ΣC∞v
770 NCl- nitrogen monochloride anion 2ΠC∞v
771 NCl+ nitrogen monochloride cation 2ΠC∞v
772 PF phosphorus monofluoride 3ΣC∞v
773 PF phosphorus monofluoride 1ΔC∞v
774 PF- phosphorus monofluoride anion 2ΠC∞v
775 PF+ phosphorus monofluoride cation 2ΠC∞v
776 PCl phosphorus chloride 3ΣC∞v
777 PCl phosphorus chloride 1ΣC∞v
778 PCl- phosphorus monochloride anion 2ΠC∞v
779 PCl+ phosphorus monochloride cation 2ΠC∞v
780 AsF Arsenic monofluoride 3ΣC∞v
781 AsF Arsenic monofluoride 1ΔC∞v
782 NBr nitrogen monobromide 3Σ-C∞v
783 AsCl Arsenic monochloride 3ΣC∞v
784 PBr Phosphorus monobromide   
785 FO Oxygen monofluoride 2ΠC∞v
786 FO- flourine oxide anion 1ΣC∞v
787 FO+ fluorine monoxide cation 3ΣC∞v
788 ClO Monochlorine monoxide 2ΠC∞v
789 ClO- chlorine monoxide anion 1ΣC∞v
790 ClO+ chlorine monoxide cation 3ΣC∞v
791 ClO+ chlorine monoxide cation 1ΣC∞v
792 SF Monosulfur monofluoride 2ΠC∞v
793 SF- sulfur monofluoride anion 1ΣC∞v
794 SF+ sulfur monofluoride cation 3ΣC∞v
795 SF+ sulfur monofluoride cation 1ΣC∞v
796 SCl sulfur monochloride 2ΠC∞v
797 SCl- sulfur monochloride anion 1ΣC∞v
798 SCl+ sulfur monochloride cation 3ΣgC∞v
799 SCl+ sulfur monochloride cation 1ΣC∞v
800 BrO Bromine monoxide 2ΠC∞v
801 BrO- Bromine monoxide anion 1ΣC∞v
802 BrO+ Bromine monoxide cation   
803 SeF Selenium monofluoride 2ΠC∞v
804 SBr Sulfur monobromide radical   
805 SBr+ Sulfur monobromide cation   
806 SeCl Selenium monochloride 2ΠC∞v
807 SeBr Selenium monobromide   
808 BrCl Bromine monochloride 1ΣC∞v
809 F2 Fluorine diatomic 1ΣgD∞h
810 F2- flourine diatomic anion 2ΣuD∞h
811 F2+ flourine diatomic cation 2ΠgD∞h
812 ClF Chlorine monofluoride 1Σ+C∞v
813 ClF- clorine monofluoride anion 2ΣC∞v
814 ClF+ clorine monofluoride cation 2ΠC∞v
815 Cl2 Chlorine diatomic 1ΣgD∞h
816 Cl2- chlorine diatomic anion 2ΣuD∞h
817 Cl2+ chlorine diatomic cation 2ΠgD∞h
818 BrF Bromine monofluoride 1ΣC∞v
819 BrF- bromine fluoride anion 2ΣC∞v
820 BrF+ bromine fluoride cation 2ΠC∞v
821 BrCl- bromine chloride anion 2ΣC∞v
822 BrCl+ bromine chloride cation 2ΠC∞v
823 Br2 Bromine diatomic 1ΣgD∞h
824 Br2- bromine diatomic anion 2ΣuD∞h
825 Br2+ bromine diatomic cation 2ΠgD∞h
826 HCF Fluoromethylene 1A'Cs
827 HCF Fluoromethylene 3A"Cs
828 HCCl Chloromethylene 1A'Cs
829 HCCl Chloromethylene 3A"Cs
830 HSiF fluorosilylene   
831 HSiCl Chlorosilylene   
832 HSiBr monobromosilylene   
833 CHBr bromomethylene 1A'Cs
834 CHBr bromomethylene 3A"Cs
835 HOF Hypofluorous acid 1A'Cs
836 DOCl Hypochlorous acid-d 1A'Cs
837 HOCl hypochlorous acid 1A'Cs
838 HOCl+ hypochlorous acid cation   
839 HOBr Hypobromous acid 1A'Cs
840 HOBr+ Hypobromous acid cation 2A"Cs
841 F2H+ Fluorine, protonated 1A'Cs
842 FHF- Hydrogen difluoride anion 1ΣgD∞h
843 ClFH+ Chlorine fluoride, F-protonated   
844 FClH+ Chlorine fluoride, Cl-protonated   
845 Cl2H+ Chlorine, protonated 1A'Cs
846 CH2Br bromomethyl radical 2A'Cs
847 CH2Br bromomethyl radical   
848 CH2F fluoromethyl radical 2ACs
849 CH2F+ fluoromethyl cation   
850 CH2Cl+ chloromethyl cation   
851 CH2Cl chloromethyl radical 2A'Cs
852 CH2Cl chloromethyl radical 2B1C2v
853 NH2F monofluoroamine 1A'Cs
854 NH2Cl chloramine 1A'Cs
855 H2F2 Hydrogen fluoride dimer 1AgCs
856 CH3F+ methyl fluoride cation   
857 CD3F methylfluoride-d3 1A1C3v
858 CH3F Methyl fluoride 1A1C3v
859 CD3Cl methyl chloride d3 1A1C3v
860 CH3Cl Methyl chloride 1A1C3v
861 CH3Cl+ Methyl chloride cation   
862 SiH3F monofluorosilane 1A1C3v
863 SiH3Cl chlorosilane 1A1C1
864 CH3Br methyl bromide 1A1C3v
865 GeH3F monofluorogermane   
866 GeH3Cl monochlorogermane   
867 SiH3Br bromosilane 1A1C3v
868 NH3Cl+ protonated monochloroammonia   
869 CH3ClH+ methyl chloride, protonated   
870 NH4Cl Ammonium chloride   
871 LiNe+ Lithium Neon cation   
872 Ne2 Neon diatomic 1ΣgD∞h
873 Ne2+ Neon diatomic cation 2ΣuD∞h
874 Ar2 Argon diatomic 1SgD∞h
875 Ar2+ Argon diatomic cation 2ΣuD∞h
876 Li3 Lithium trimer 2B2C2v
877 Li3+ Lithium trimer cation 1A1'D3h
878 C3 carbon trimer 1ΣgD∞h
879 C3 carbon trimer 1A1C2v
880 C3+ carbon trimer cation 2ΣuD∞h
881 SiC2 Silicon dicarbide   
882 C3H3 cyclopropenyl radical 2A'Cs
883 C3H3 Propargyl radical 2B1Cs
884 C3H3- Propargyl anion 1A'Cs
885 C3H3+ cyclopropenyl cation 1A1D3h
886 C3H3+ Propargyl cation 1A1C2v
887 C3H4 cyclopropene 1A1C2v
888 CH2CCH2 allene 1A1D2d
889 CH3CCH propyne 1A'C3v
890 C3H5 Allyl radical 2A2C2v
891 C3H5+ Allyl cation 1A1C2v
892 CH3CHCH 1-propenyl radical 2A'Cs
893 C3H6 Cyclopropane 1A1'D3h
894 CH2CHCH3 Propene 1A'Cs
895 C3H7 n-Propyl radical 2A"C1
896 C3H7+ cyclopropane, protonated   
897 CH3CHCH3 Isopropyl radical 2AC2
898 CH3CHCH3+ Isopropyl cation 1AC2
899 C3H8 Propane 1A1C2v
900 SiH2(CH3)2 dimethylsilane 1A1C2v
901 Si3H8 trisilane   
902 LiCN lithium cyanide 1ΣC*V LiCN
903 LiCN lithium cyanide 1A'Cs
904 LiCN lithium cyanide 1ΣC*V LiNC
905 NaCN Sodium Cyanide 1ΣC∞v
906 NaCN Sodium Cyanide 1ACs
907 NaCN Sodium Cyanide 1ΣC∞v
908 ZnCN Zinc monocyanide 2ΣC∞v
909 ZnNC Zinc isocyanide 2ΣC∞v
910 AlCN Aluminum monocyanide   
911 AlNC Aluminum isocyanide   
912 CN2 3H-Diazirin-3-ylidene 1A1C2v
913 CNN Diazocarbene   
914 NCN Cyanoimidogen 3ΣgD∞h
915 NCN Cyanoimidogen 1ΣgD∞h
916 N3 azide radical 2ΠgD∞h
917 N3- azide anion 1ΣGD∞h
918 N3+ azide cation 3ΣgD∞h
919 N3+ azide cation 3ΣC∞v
920 HCCN cyanomethylene 3A"Cs
921 HCCN cyanomethylene 3ΣC∞v
922 HCCN cyanomethylene   
923 HN3 hydrogen azide 1A'Cs
924 HN3+ Hydrazoic acid cation   
925 HNCNH diiminomethane 1AC2
926 CH2N2 diazirine 1A1C2v
927 NH2CN cyanamide 1A'Cs
928 NH2CN cyanamide 1A1C2v
929 HNNNH+ 1,2-Triazadienium   
930 NH2NN+ hydrazoic acid, protonated   
931 CH3CN Acetonitrile 1A1C3v
932 CH3CN- acetonitrile anion 2EC3v
933 CH3CN- acetonitrile anion 2A'Cs
934 CH3CN+ Acetonitrile cation 2EC3v
935 CH3CN+ Acetonitrile cation 2A"Cs
936 CH3NC methyl isocyanide 1A1C3v
937 CHNCH2 2H-Azirine   
938 CHNHCH 1H-Azirine   
939 H2CCNH Ethenimine   
940 H2CNCH methyleneaminomethylene   
941 HCCNH2 Ethynamine   
942 HCNCH2+ 2H-Azirine cation   
943 HNCNH2+ diiminomethane, protonated 1A'Cs
944 NCNH3+ Cyanamide, protonated 1A1C3v
945 NH2CNH+ cyanamide, cn protonated   
946 NH3CN+ cyanamide, amine protonated   
947 CH2CHNH vinylazine 2A"CS cis
948 CH2CHNH vinylazine 2A"CS trans
949 CH3CHN methylmethaniminyl radical 2A'Cs
950 NHCHNH2 aminomethanimine 1AC1
951 C2H5N Aziridine 1A'C1
952 CH2CHNH2 aminoethene 1AC1
953 CH2NCH3 N-methylmethanimine 1A'Cs
954 CH3CHNH ethanimine 1A'CS NH up
955 CH3CHNH ethanimine 1A'CS NH down
956 C2H5NH+ Protonated Aziridine 1A1C2v
957 C2H6N+ aziridine, protonated 1A1C2v
958 NH2CH2NH2 diaminomethane 1A1C2v
959 CH3CH2NH2 Ethylamine 1A'Cs
960 CH3CH2NH2 Ethylamine   
961 CH3NHCH3 Dimethylamine 1A'Cs
962 CH3PHCH3 dimethylphosphine 1A'Cs
963 (CH3)2NH2+ dimethylammonium cation 1A1C2v
964 CH3CH2NH3+ ethylamine, protonated 1A'Cs
965 Li2O dilithium oxide 1ΣgD∞h
966 Li2O+ dilithium oxide cation 2ΠD∞h
967 Li2S dilithium sulfide 1ΣGD∞h
968 Li2S dilithium sulfide 1A1C2v
969 Na2O disodium monoxide 1ΣgLinear
970 Na2O disodium monoxide 1A1C2v
971 Na2S Sodium sulfide   
972 Na2S Sodium sulfide   
973 LiO2 Lithium dioxide   
974 NaO2 Sodium superoxide   
975 CCO Dicarbon monoxide 3ΣC∞v
976 CCO Dicarbon monoxide 1ΠC∞v
977 CNO- fulminate 1ΣC∞v
978 NCO isocyanato radical 2ΠC∞v
979 NCO- cyanate 1ΣC∞v
980 SCN thiocyanato radical 2ΠC∞v
981 SCN- thiocyanide anion 1ΣC∞v
982 BO2 Boron dioxide 2A'D∞h
983 BO2- Boron dioxide anion 1ΣgD∞h
984 BO2+ Boron dioxide cation 3ΣgD∞h
985 N2O Nitrous oxide 1ΣC∞v
986 N2O- Nitrous oxide anion 2A'Cs
987 N2O+ Nitrous oxide cation 2ΠC∞v
988 NNS Nitrogen sulfide 1ΣC∞v
989 PPO Phosphorus oxide phosphide 1ΣC∞v
990 CO2 Carbon dioxide 1ΣgD∞h
991 CO2- Carbon dioxide anion 2A1C2v
992 CO2+ Carbon dioxide cation 2ΠgD∞h
993 CO2+ Carbon dioxide cation 2ΠC∞v
994 OCS Carbonyl sulfide 1ΣC∞v
995 OCS+ Carbonyl sulfide cation 2ΠC∞v
996 SiO2 silicon dioxide 1ΣgD∞h
997 CS2 Carbon disulfide 1ΣgD∞h
998 CS2- Carbon disulfide anion 2A1C2v
999 CS2+ Carbon disulfide cation 2ΠD∞h
1000 TiO2 Titanium dioxide 1A1C2v
1001 SiS2 Silicon disulfide 1ΣGD∞h
1002 GeO2 Germanium dioxide 1ΣgD∞h
1003 OCSe Carbonyl selenide 1ΣC∞v
1004 SCSe Carbon sulfide selenide   
1005 GeS2 Germanium disulfide 1ΣGD∞h
1006 CSe2 Carbon diselenide 1A1D∞h
1007 NO2 Nitrogen dioxide 2A1C2v
1008 NO2- Nitrogen dioxide anion 1A1C2v
1009 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1010 NSO sulfinyl amidogen   
1011 PO2 Phosphorus dioxide 2A1C2v
1012 PO2- Phosphorus dioxide anion 1A1C2v
1013 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1014 SNO Nitrogen oxide sulfide   
1015 AsO2 Aresenic dioxide 2A1C2v
1016 O3 Ozone 1A1Cs
1017 O3- Ozone anion 2B1C2v
1018 O3+ Ozone cation 2A1C2v
1019 SO2 Sulfur dioxide 1A1C2v
1020 SO2- Sulfur dioxide anion 2B1C2v
1021 SO2+ Sulfur dioxide cation 2A1C2v
1022 SSO Disulfur monoxide 1A'Cs
1023 S3 Sulfur trimer 1A1C2v
1024 S3 Sulfur trimer   
1025 S3- Sulfur trimer anion 2B1C2v
1026 S3+ Sulfur trimer cation 2B2C2v
1027 SeO2 Selenium dioxide 1A1C2v
1028 SeO2+ Selenium dioxide cation 2A1C2v
1029 HCCO ketenyl radical 2ΠC∞v
1030 HCCO ketenyl radical 2A"Cs
1031 HCNO fulminic acid 1ΣC∞v
1032 HCNO fulminic acid 1A'Cs
1033 HNCO Isocyanic acid 1A'Cs
1034 HOCN cyanic acid 1A'Cs
1035 HNCS Isothiocyanic acid   
1036 HSCN thiocyanic acid 1A'Cs
1037 HCO2- formate anion 1A1C2v
1038 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1039 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1040 HCOO formate neutral radical 2A'Cs
1041 HOCO Hydrocarboxyl radical 1A'cis
1042 HOCO Hydrocarboxyl radical 1A'trans
1043 HOCO+ Hydrocarboxyl cation 1A'Cs
1044 HNO2 Nitrous acid 1A'Cs
1045 HNO2+ nitrous acid cation 2A'Cs
1046 O3H+ protonated ozone 1A'Cs
1047 O3H+ protonated ozone   
1048 SO2H+ protonated sulfur dioxide 1A'Cs
1049 C2H2O Oxirene 1A1C2v
1050 CH2CO Ketene 1A1C2v
1051 CH2CO+ Ketene cation 2B1C2v
1052 HCCOH ethynol 1A'Cs
1053 CH2CS Thioketene   
1054 Be(OH)2 Beryllium hydroxide   
1055 Mg(OH)2 Magnesium dihydroxide 1AC2
1056 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1057 NH2NO Nitrosamide 1AC1
1058 CH2O2 Dioxirane 1A1C2v
1059 H2COO Dioxymethyl radical 2A'Cs
1060 H2COO+ dioxymethyl cation 2A'Cs
1061 HCOOH Formic acid 1A'Cs
1062 HCOOH Formic acid   
1063 H2O3 Hydrogen trioxide 1AC2
1064 HSSSH trisulfane 1AC2
1065 HSSSH trisulfane 1A'Cs
1066 NaOCH3 Sodium methoxide 1A1C3v
1067 CH2BOH hydroxy(methylene)borane 1A'Cs
1068 BH3CO Borane carbonyl 1A1C3v
1069 CH3BO Borane, methyloxo- 1A1C3v
1070 CH2CHO Vinyloxy radical 2A"Cs
1071 CH2COH+ ketene, protonated   
1072 CH3CO Acetyl radical 2A'Cs
1073 CH3CO+ acetyl cation 1A1C3v
1074 CH2NOH formaldoxime 1A'Cs
1075 CH3NO nitrosomethane 1A'Cs
1076 CHONH2 formamide 1A'Planar
1077 CHONH2 formamide 1ANon-Planar
1078 CNOH3 1,2-oxaziridine 1AC1
1079 HOCHNH hydroxymethylimine 1A'CS H all up
1080 HOCHNH hydroxymethylimine 1A'CS OH down
1081 HOCHNH hydroxymethylimine 1A'CS CH up
1082 CHSNH2 thioformamide   
1083 NHCHSH Methanimidothioic acid   
1084 CH2OOH CH2OOH radical 2AC1
1085 CH3OO methylperoxy radical 2A"Cs
1086 CH3OO- methylperoxy anion 1A'Cs
1087 CH3OO+ methylperoxy cation 1A'Cs
1088 C2H4O Ethylene oxide 1A1C2v
1089 C2H4O+ ethylene oxide cation   
1090 CH2CHOH ethenol 1A'Cs
1091 CH3CHO Acetaldehyde 1A'Cs
1092 CH3CHO+ acetaldehyde cation   
1093 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1094 C2H4S Thiirane 1A1C2v
1095 CH2CHSH Ethenethiol   
1096 CH3CHS Thioacetaldehyde 1A'C1
1097 H2CONH2+ protonated formamide 1A'Cs
1098 NH2CHOH+ Formamide, O-protonated   
1099 CH2(OH)2 methanediol 1AC2
1100 CH3OOH Methyl peroxide 1AC1
1101 CH3SSH Hydrogen methyl disulfide   
1102 HSCH2SH Methanedithiol   
1103 H2OH2CO water formaldehyde dimer 1AC1
1104 C2H4OH+ ethylene oxide, protonated 1A'Cs
1105 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1106 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1107 CH3CH2O Ethoxy radical 2A'Cs
1108 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1109 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1110 CH3OCH2 methoxymethyl radical 2AC1
1111 NH2CH2OH aminomethanol   
1112 CH3CH2OH Ethanol 1A'Cs
1113 CH3OCH3 Dimethyl ether 1A1C2v
1114 CH3CH2SH ethanethiol 1A'Cs
1115 CH3CH2SH ethanethiol 1AC1
1116 CH3SCH3 Dimethyl sulfide 1A1C2v
1117 CH3SCH3+ dimethyl sulfide cation   
1118 CH3SeCH3 dimethylselenide 1A1C2v
1119 CH3OHH2O methanol water dimer 1A'C1
1120 H2OCH3OH water methanol dimer 1AC1
1121 CuF2 Copper difluoride 2ΠgD∞h
1122 CNF iso cyanogen fluoride 1ΣC∞v
1123 FCN Cyanogen fluoride 1ΣC∞v
1124 ClCN chlorocyanogen 1ΣC∞v
1125 BrCN Cyanogen bromide 1ΣC∞v
1126 FBO Boron monofluoride monoxide   
1127 BeF2 Beryllium fluoride 1ΣgD∞h
1128 MgF2 Magnesium fluoride 1ΣgD∞h
1129 BeCl2 Beryllium chloride 1ΣgD∞h
1130 MgCl2 Magnesium dichloride 1ΣgC2v
1131 BeBr2 Beryllium bromide   
1132 FCO Carbonyl fluoride 2A'Cs
1133 FCO+ Carbonyl fluoride cation 1ΣC∞v
1134 ClCO carbonyl monochloride 2A'Cs
1135 BF2 Boron difluoride radical 2A1C2v
1136 FNO Nitrosyl fluoride 1A'Cs
1137 ClNO Nitrosyl chloride 1A'Cs
1138 FNS Thionitrosyl fluoride 1A'Cs
1139 FSN Thiazyl fluoride 1A'Cs
1140 OPCl Phosphorus oxychloride   
1141 BrNO Nitrosyl bromide 1A'Cs
1142 CF2 Difluoromethylene 1A1D∞h
1143 CF2 Difluoromethylene 3B1C2v
1144 CF2- Difluoromethylene anion 2B1C2v
1145 CF2+ Difluoromethylene cation 2A1C2v
1146 CFCl chlorofluoromethylene 1A'Cs
1147 SiF2 Silicon difluoride 1A1C2v
1148 SiF2 Silicon difluoride 3B1C2v
1149 SiF2+ Silicon difluoride cation 2A1C2v
1150 CCl2 dichloromethylene 1A1C2v
1151 CCl2- dichloromethylene anion 2B1C2v
1152 CCl2+ dichloromethylene cation 2A1C2v
1153 SiCl2 Dichlorosilylene 1A1C2v
1154 GeF2 Germanium difluoride 1A1C2v
1155 GeCl2 Germanium dichloride 1A1C2v
1156 CBr2 dibromomethylene 1A1C2v
1157 CBr2 dibromomethylene 3B1C2v
1158 FOO Dioxygen monofluoride radical 2A"Cs
1159 FOO+ Fluorine dioxide cation   
1160 ClOO chloroperoxy radical 2A"Cs
1161 ClOO+ chloroperoxy cation 1A'Cs
1162 OClO Chlorine dioxide 2B1D∞h
1163 OClO- Chlorine dioxide anion 1A'Cs
1164 OClO+ Chlorine dioxide cation 1A1C2v
1165 ClSO Sulfur chloride oxide 2A"Cs
1166 ClS2 Sulfur chloride 2A"Cs
1167 BrOO Bromine dioxide   
1168 OBrO Bromine dioxide radical 2B1C2v
1169 NF2 Difluoroamino radical 2B1C2v
1170 NF2+ Difluoroamino cation 1A1C2v
1171 PF2 Phosphorus difluoride   
1172 PF2+ Phosphorus difluoride cation   
1173 FClO chlorosyl fluoride 1A'Cs
1174 F2O Difluorine monoxide 1A1C2v
1175 ClOF Chlorine hypofluorite 1A'Cs
1176 SF2 sulfur difluoride 1A1C2v
1177 SF2- sulfur difluoride anion 2A'Cs
1178 SF2- sulfur difluoride anion 2ΠD∞h
1179 SF2+ sulfur difluoride cation 2B1C2v
1180 Cl2O Dichlorine monoxide 1A1C2v
1181 SCl2 Sulfur dichloride 1A1C2v
1182 SeF2 Selenium difluoride   
1183 BrOCl Bromine hypochlorite 1A'Cs
1184 SeCl2 Selenium Dichloride   
1185 SBr2 Sulfur dibromide   
1186 SeBr2 Selenium dibromide   
1187 BrOBr Bromine oxide 1A1C2v
1188 F3- trifluoride anion 1ΣgD∞h
1189 F3- trifluoride anion 1ΣC∞v
1190 Cl3- trichloride anion 1ΣgD∞h
1191 Br3- tribromide anion   
1192 SFCl Sulfur chloride fluoride   
1193 HCCF Fluoroacetylene 1ΣC∞v
1194 HCCF+ fluoroacetylene cation 2ΠC∞v
1195 HCCCl Chloroacetylene 1ΣC∞v
1196 HCCBr bromoacetylene 1ΣC∞v
1197 HFCO formyl fluoride 1A'Cs
1198 HFCO+ formyl fluoride cation 2A'Cs
1199 COHCl Formyl chloride 1A'Cs
1200 COHBr Formyl bromide 1A'Cs
1201 BHF2 Difluoroborane 1A1C2v
1202 BHCl2 Borane, dichloro- 1A1C2v
1203 CHCl2 dichloromethyl radical 2B1C2v
1204 CHCl2 dichloromethyl radical 2A'Cs
1205 CHF2 difluoromethyl radical 2ACs
1206 CHF2+ difluoromethyl cation   
1207 CHFCl Chlorofluoromethyl radical   
1208 CHFCl+ Chlorofluoromethyl cation   
1209 CHCl2+ dichloromethyl cation   
1210 CHBr2 dibromomethyl radical   
1211 HOClO Chlorous acid 1AC1
1212 NHF2 difluoramine   
1213 NHCl2 dichloroamine   
1214 CH2F2 Methane, difluoro- 1A1C2v
1215 CH2FCl fluorochloromethane 1A'Cs
1216 SiH2F2 difluorosilane   
1217 CH2Cl2 Methylene chloride 1A1C2v
1218 CH2BrF Methane, bromofluoro- 1A'Cs
1219 CH2BrCl Methane, bromochloro- 1A'Cs
1220 CH2Br2 dibromomethane 1A1C2v
1221 SiH2Cl2 dichlorosilane 1A1C2v
1222 CH3MgBr Methyl Magnesium Bromide   
1223 CH2CHF Ethene, fluoro- 1A'Cs
1224 C2H3Cl Ethene, chloro- 1A'Cs
1225 C2H3Br vinyl bromide 1A'Cs
1226 CH2FOH fluoromethanol   
1227 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1228 CHClCH3 1-chloroethyl radical 2AC1
1229 CH3CH2Cl Ethyl chloride 1A'Cs
1230 C2H5Br Ethyl bromide 1A'Cs
1231 KrF2 Krypton difluoride 1ΣGD∞h
1232 B4H10 Tetraborane(10) 1A1C2v
1233 C4 Carbon tetramer 3ΣgD∞h
1234 C4 Carbon tetramer   
1235 C4+ Carbon tetramer cation 2ΠgD∞h
1236 C4H2 Diacetylene 1ΣgD∞h
1237 C4H2+ diacetlyene cation 2ΠgD∞h
1238 C2H3CCH 1-Buten-3-yne 1A'C1
1239 C4H4 cyclobutadiene 1AgD2h
1240 C4H4 Tetrahedrane   
1241 H2CCCCH2 Butatriene 1AgD2h
1242 C4H6 1-Methylcyclopropene 1AC1
1243 C4H6 Cyclobutene 1A1C2v
1244 C4H6 Methylenecyclopropane 1A1C2v
1245 CH2CCHCH3 1,2-Butadiene 1A'C1
1246 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1247 CH2CHCHCH2 1,3-Butadiene 1AC2
1248 CH3CCCH3 2-Butyne 1A1'D3h
1249 CHCCH2CH3 1-Butyne 1A'Cs
1250 CH3CHCHCH2 methylallyl radical 2A"Cs
1251 C4H8 methylcyclopropane 1A'Cs
1252 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1253 CH2CHCH2CH3 1-Butene 1AC1
1254 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1255 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1256 Al(CH3)3 trimethyl aluminum 1A'C3h
1257 C(CH3)3 Tert-butyl radical 2A"C3v
1258 CH2CH(CH3)2 Isobutyl radical 2A'C1
1259 CH3CHCH2CH3 2-Butyl radical 1AC1
1260 CH3CH(CH3)CH3 Isobutane 1A1C3v
1261 CH3CH2CH2CH3 Butane 1AgAnti
1262 CH3CH2CH2CH3 Butane 1AGauche
1263 Li3N trilithium nitride 1A'D3h
1264 Li3N trilithium nitride 1A1C3v
1265 C2N2 Cyanogen 1ΣgD∞h
1266 C2N2+ Cyanogen cation 2ΠgD∞h
1267 P4 Phosphorus tetramer 1A1Td
1268 As4 Arsenic tetramer 1A1Td
1269 HCCCN Cyanoacetylene 1ΣC∞v
1270 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1271 H2CNCN cyanamide, methylene   
1272 HNCCNH Ethenediimine   
1273 C3H3N acrylonitrile 1A'Cs
1274 C3H3N+ acrylonitrile cation 2A"Cs
1275 CH3N3 methyl azide 1A'Cs
1276 NH2CCNH2 Diaminoacetylene 1AC2
1277 NH2CH2CN Aminoacetonitrile 1A'Cs
1278 CH3NHN2+ methyl azide, protonated 1AC1
1279 C2H5CN ethyl cyanide 1A'Cs
1280 CH5N3 Guanidine 1AC1
1281 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1282 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1283 H2NCHCHNH2 diaminoethylene   
1284 CH6N3+ guanidinium 1A1'D3h
1285 CH6N3+ guanidinium 1A1D3
1286 C3H7N Cyclopropylamine 1A'C1
1287 CH7N3 triaminomethane   
1288 C4H8 cyclobutane 1A1D2d
1289 C2H8N2 Ethylenediamine 1AgC2h
1290 CH3NHNHCH3 dimethyl hydrazine 1AC2
1291 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1292 N(CH3)3 Trimethylamine 1A1C3v
1293 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1294 P(CH3)3 trimethylphosphine 1A1C3v
1295 N(SiH3)3 trisilylamine   
1296 As(CH3)3 trimethyl arsine 1A1C3v
1297 (CH3)3NH+ protonated trimethyl amine   
1298 C3H7NH3+ n-propylamine, protonated 1A'Cs
1299 Na2O2 disodium dioxide   
1300 C3O Tricarbon monoxide 1ΣC∞v
1301 B2O2 Diboron dioxide 1ΣgD∞h
1302 ONNO NO dimer 1Agtrans C2H
1303 ONNO NO dimer 1A1cis C2V
1304 S2N2 Disulfur dinitride 1AGD2h
1305 CO3-- carbonate 1A1'D3h
1306 CS3-- Carbonotrithioate   
1307 NO3 Nitrogen trioxide 2B2one long, two short
1308 NO3- nitrate anion 1A1'D3h
1309 NO3+ nitrogen trioxide cation 1A1C2v
1310 NO3+ nitrogen trioxide cation 1A1'D3h
1311 SO3 Sulfur trioxide 1A1'D3h
1312 SO3- Sulfur trioxide anion 2A1pyramidal
1313 SO3- Sulfur trioxide anion 2A2"planar
1314 SO3-- Sulfate dianion   
1315 SO3+ Sulfur trioxide cation 2A2'D3h
1316 SeO3 selenium trioxide 1A1'D3h
1317 S4 Sulfur tetramer   
1318 S4 Sulfur tetramer   
1319 S4 Sulfur tetramer   
1320 HCO3- bicarbonate anion   
1321 HNO3 Nitric acid 1A'Cs
1322 NH2NO2 nitramide 1A'Cs
1323 C3H2O Propadienal   
1324 C3H2O Propadienal   
1325 C2H2O2 Ethanedial 1AgC2h
1326 H2CO3 Carbonic acid 1A1C2v
1327 H2NO3+ Nitric Acid, Protonated 1A1C2v
1328 H2SO3 Sulfurous acid 1A'Cs
1329 C2H3NO Nitrosoethylene   
1330 CH3NCO methylisocyante   
1331 HOCH2CN cyanomethanol   
1332 CH3COO- acetate anion 1A'eclipsed
1333 CH3NO2 Methane, nitro- 1A'Cs
1334 CH3ONO Methyl nitrite 1A'C1
1335 NH2COOH Carbamic acid 1A'Cs
1336 NH2COOH Carbamic acid 1AC1
1337 H3BO3 Boric acid 1A'C3h
1338 H3AlO3 Aluminum hydroxide   
1339 H3CO3+ carbonic acid, protonated 1A'C3h
1340 C3H4O Cyclopropanone 1A1C2v
1341 CH2CHCHO Acrolein 1A'Cs
1342 CH2CHCHO Acrolein   
1343 NH2CONH2 Urea 1AC2
1344 NH2CONH2 Urea 1A'Cs
1345 NH2CONH2 Urea 1A1C2v
1346 NH2CSNH2 Thiourea 1AC2
1347 C2H4O2 1,3-dioxetane 1AgD2h
1348 CH3COOH Acetic acid 1A'Cs
1349 CH3OCHO methyl formate 1A'Cs
1350 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1351 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1352 NH3COOH+ protonated Carbamic acid 1A'Cs
1353 H2OHCOOH Water formic acid dimer 1 1AC1
1354 H2OHCOOH Water formic acid dimer 2 1AC1
1355 HCOOHH2O Formic acid water dimer 1AC1
1356 CH3COCH2 Acetonyl radical 2A"Cs
1357 CH2C(OH)NH2 1-amino vinyl alchohol   
1358 CH3C(OH)=NH Ethaninidic acid   
1359 CH3CHNOH Acetaldoxime 1A'CS trans
1360 CH3CHNOH Acetaldoxime 1A'CS cis
1361 CH3CONH2 Acetamide 1A'C1
1362 HCONHCH3 N-methylformamide 1A'CS cis
1363 HCONHCH3 N-methylformamide 1A'CS trans
1364 CH3CSNH2 Ethanethioamide   
1365 CH5N2O+ urea, N-protonated 1A'Cs
1366 H2NCOHNH2+ urea, protonated 1A'Cs
1367 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1368 C3H5OH Cyclopropanol 1AC1
1369 C3H6O 2-Propen-1-ol 1AC1
1370 C3H6O Acetone enol 1A'Cs
1371 C3H6O Oxetane 1A1C2v
1372 C3H6O Oxetane 1A'Cs
1373 C3H6O Propylene oxide 1AC1
1374 CH3CH2CHO Propanal 1A'Cs
1375 CH3COCH3 Acetone 1A1C2v
1376 CH3COCH3- acetone anion 2A'Cs
1377 C3H6S Thietane 1A'Cs
1378 C3H6S Thiirane, methyl- 1AC1
1379 CH3CSCH3 Thioacetone 1A1C2v
1380 C2H6O2 1,2-Ethanediol 1AgC2h
1381 CH3OOCH3 dimethylperoxide 1AgC2h
1382 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1383 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1384 CH3SSCH3 Disulfide, dimethyl 1AC2
1385 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1386 C3H7OH 1-Propanol 1A'Cs
1387 C3H7OH 1-Propanol   
1388 CH3CHOHCH3 Isopropyl alcohol 1AC1
1389 CH3OC2H5 Ethane, methoxy- 1A'Cs
1390 C3H7SH 1-Propanethiol 1A'Cs
1391 CH3CHSHCH3 2-Propanethiol 1A'Cs
1392 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1393 H2OCH3OCH3 water dimethylether dimer 1AC1
1394 Li2F2 Lithium fluoride dimer   
1395 Na2Cl2 Disodium dichloride 1AgC2h
1396 C2Cl2 dichloroacetylene 1ΣgC2h
1397 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1398 FNO2 Nitryl fluoride 1A1C2v
1399 FONO Nitrosyl hypofluorite 1A'CS cis
1400 ClNO2 Nitryl chloride 1A1C2v
1401 ClONO chlorine nitrite 1A'CS cis
1402 BrONO Bromine nitrite 1A'CS trans
1403 N2F2 (Z)-Difluorodiazene 1A1C2v
1404 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1405 CF2O Carbonic difluoride 1A1C2v
1406 CF2O+ Carbonic difluoride cation   
1407 COFCl Carbonic chloride fluoride 1A'Cs
1408 CCl2O Phosgene 1A1C2v
1409 Cl2CS Thiophosgene 1A1C2v
1410 COBr2 Carbonic dibromide 1A1C2v
1411 BF3 Borane, trifluoro- 1A'D3h
1412 BF3- Borane, trifluoro- anion 2A1D3h
1413 BF3- Borane, trifluoro- anion 2A1C3v
1414 BF3+ boron trifluoride cation 2A2'D3h
1415 BF3+ boron trifluoride cation 2B2C2v
1416 BF3+ boron trifluoride cation   
1417 AlF3 Aluminum trifluoride 1A1'D3h
1418 BClF2 Chlorodifluoroborane   
1419 AlF2Cl Aluminum chloride difluoride 1A1C2v
1420 ScF3 Scandium trifluoride 1A1'D3h
1421 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1422 BCl3 Borane, trichloro- 1A1'D3h
1423 BCl3+ Boron Trichloride cation   
1424 GaF3 Gallium trifluoride 1A1'D3h
1425 AlCl3 Aluminum trichloride 1A1'D3h
1426 GaCl3 Gallium trichloride 1A1'D3h
1427 BBr3 Boron tribromide 1A1'D3h
1428 ClO3- chlorate anion 1A1C3v
1429 CF3 Trifluoromethyl radical 2A1C3v
1430 CF3- Trifluoromethyl anion 1A1C3v
1431 CF3+ Trifluoromethyl cation 1A1'D3h
1432 CF2Cl difluorochloromethyl radical   
1433 SiF3 Silicon trifluoride radical 2A1C3v
1434 SiF3+ Silicon trifluoride cation 1A1'D3h
1435 CFCl2 dichlorofluoromethyl radical   
1436 CCl3 Trichloromethyl radical 2A1C3
1437 CCl3- Trichloromethyl anion 1A1C3v
1438 CCl3+ Trichloromethyl cation 1A1'D3h
1439 SiCl3 trichlorosilyl radical 2A1C3v
1440 SiCl3+ trichlorosilyl cation 1A1'D3h
1441 CBr3 tribromomethyl radical   
1442 FOOF Perfluoroperoxide 1AC2
1443 ClO2F Chloryl fluoride 1A'Cs
1444 F2SO Thionyl Fluoride 1A'Cs
1445 ClOOCl Dichlorine dioxide 1AC2
1446 FSSF Difluorodisulfane 1AC2
1447 S2F2 Thio-thionyl fluoride 1A'Cs
1448 SOCl2 thionyl chloride 1A'Cs
1449 SSCl2 Thiothionyl chloride   
1450 NF3 Nitrogen trifluoride 1A1C3v
1451 NF3- Nitrogen trifluoride anion 2A1C3v
1452 NF3- Nitrogen trifluoride anion 2ACs
1453 NF3+ Nitrogen trifluoride cation 2A1C3v
1454 PF3 Phosphorus trifluoride 1A1C3v
1455 NCl3 nitrogen trichloride 1A1C3v
1456 AsF3 Arsenic trifluoride 1A1C3v
1457 PCl3 Phosphorus trichloride 1A1C3v
1458 AsCl3 Arsenous trichloride 1A1C3v
1459 NBr3 Nitrogen Tribromide 1A1C3v
1460 PBr3 Phosphorus tribromide 1A1C3v
1461 ClSSCl Disulfur dichloride 1AC2
1462 SF3 Sulfur trifluoride 2A'Cs
1463 ClF3 Chlorine trifluoride 1A1'D3h
1464 ClF3 Chlorine trifluoride 1A1C2v
1465 BrF3 Bromine trifluoride 1A1C2v
1466 HClO3 Chloric Acid 1A'Cs
1467 HClO3 Chloric Acid 1AC1
1468 CHF3 Methane, trifluoro- 1A1C3v
1469 CHF2Cl difluorochloromethane 1A'Cs
1470 SiHF3 trifluorosilane   
1471 CHFCl2 fluorodichloromethane 1A'Cs
1472 CDCl3 trichloromethane-d 1A1C3v
1473 CHCl3 Chloroform 1A1C3v
1474 CHBrF2 Methane, bromodifluoro- 1A'Cs
1475 SiHCl3 Trichlorosilane 1A1C3v
1476 CHFClBr fluorochlorobromomethane 1AC1
1477 CHBrCl2 Methane, bromodichloro- 1A'Cs
1478 CHBr2F dibromofluoromethane   
1479 CHClBr2 Methane, dibromochloro- 1A'Cs
1480 CHBr3 bromoform 1A1C3v
1481 NF3H+ protonated nitrogen trifluoride 1A1C3v
1482 AsF3H+ Arsenic trifluoride, protonated   
1483 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1484 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1485 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1486 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1487 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1488 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1489 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1490 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1491 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1492 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1493 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1494 CH3COF Acetyl fluoride 1A'NULL
1495 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1496 CH3COCl Acetyl Chloride 1A'Cs
1497 C2H4F2 1,2-difluoroethane 1AgC2H anti
1498 C2H4F2 1,2-difluoroethane 1AC2 gauche
1499 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1500 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1501 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1502 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1503 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1504 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1505 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1506 CH2BrCH2Cl 1-bromo-2-chloroethane   
1507 CH2BrCH2Cl 1-bromo-2-chloroethane   
1508 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1509 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1510 CH2CHCH2F Allyl Fluoride   
1511 CH2CHCH2F Allyl Fluoride   
1512 CH3CHCHF trans-1-Fluoro-1-propene   
1513 C3H5Cl 1-Propene, 3-chloro- 1AC1
1514 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1515 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1516 CH2FCH2OH 2-fluoroethanol   
1517 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1518 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1519 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1520 CH2FCH2CH3 1-Fluoropropane   
1521 CH3CHFCH3 2-Fluoropropane 1A'Cs
1522 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1523 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1524 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1525 B5H9 pentaborane9   
1526 C5H4 pentatetraene   
1527 C5H5- cylopentadienyl anion 1A1'D5h
1528 C5H6 1,3-Cyclopentadiene 1A1C2v
1529 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1530 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1531 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1532 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1533 C5H6 Cyclopropylacetylene 1A'C1
1534 C5H6 Propellane 1A1D3h
1535 C5H7 cyclopentenyl radical 2A2C2v
1536 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1537 C5H8 1,2-Pentadiene 1A'C1
1538 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1539 C5H8 1,3-Pentadiene, (E)- 1A'C1
1540 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1541 C5H8 1,4-Pentadiene 1AC2
1542 C5H8 2,3-Pentadiene 1AC1
1543 C5H8 Bicyclo[1.1.1]pentane   
1544 C5H8 Cyclobutane, methylene- 1A'Cs
1545 C5H8 Cyclopentene 1A'Cs
1546 C5H8 Ethenylcyclopropane 1A'Cs
1547 C5H10 1-Butene, 2-methyl- 1AC1
1548 C5H10 2-Butene, 2-methyl- 1A'Cs
1549 C5H10 2-Pentene, (E)- 1A'Cs
1550 C5H10 2-Pentene, (Z)- 1AC1
1551 C5H10 Cyclopentane 1AC1
1552 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1553 C5H11 2-Methylbut-2-yl radical 1AC1
1554 C5H12 Butane, 2-methyl- 1AC1
1555 C5H12 Pentane 1A1C2v
1556 C5H12 Propane, 2,2-dimethyl- 1A1Td
1557 Si(CH3)4 tetramethylsilane 1A1Td
1558 N2O3 Dinitrogen trioxide 1A'Cs
1559 C3H2N2 Malononitrile 1A1Cs
1560 CH2N4 1H-Tetrazole 1A'Cs
1561 C3H3N2 imidazolyl radical 2B1C2v
1562 C3H3N2- imidizolyl anion 1A1C2v
1563 C4H4N pyrrolide radical 2A2C2v
1564 C4H4N- pyrrolide anion 1A1C2v
1565 C3H4N2 1H-Imidazole 1A'Cs
1566 C3H4N2 1H-Pyrazole 1A'Cs
1567 C3H4N2 2H-Imidazole 1A1C2v
1568 C3H4N2 4H-Imidazole 1A'Cs
1569 C4H5N (E)-2-Butenenitrile 1A'Cs
1570 C4H5N (Z)-2-Butenenitrile 1A'Cs
1571 C4H5N Cyclopropanecarbonitrile 1A'Cs
1572 C4H5N Pyrrole 1A1C2v
1573 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1574 C4H6N+ pyrrole, beta-protonated 1A'Cs
1575 C4H6N+ pyrrole, protonated 1A1C2v
1576 C3H6N2 3-Aminopropionitrile 1A'Cs
1577 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1578 CH3CH2CH2CN Butanenitrile 1A'Cs
1579 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1580 C5H8 Spiropentane 1A1D2d
1581 C4H9N Cyclobutylamine 1A'Cs
1582 C4H9N Pyrrolidine 1A'Cs
1583 C3H10N2 1,2-Diaminopropane 1AC1
1584 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1585 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1586 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1587 NH(C2H5)2 diethylamine 1A'Cs
1588 NC4H12+ tetramethyl ammonium cation 1A1Td
1589 C3O2 Carbon suboxide 1ΣGD∞h
1590 C3O2 Carbon suboxide 1A1C2v
1591 C3O2+ Carbon suboxide cation 2ΠUD∞h
1592 B2O3 diboron trioxide   
1593 B2O3 diboron trioxide   
1594 MgCO3 Magnesium Carbonate 1A1C2v
1595 BeCO3 Beryllium Carbonate 1A1C2v
1596 ONONO Nitrosyl nitrite 1A1C2v
1597 PO4--- phosphate 1A1Td
1598 SO4-- sulfate 1A1Td
1599 HOONO2 peroxy nitric acid 1AC1
1600 C3H2O2 Propiolic acid 1A'Cs
1601 CHOOCHO diformyl ether   
1602 H2SO4 Sulfuric acid 1AC1
1603 H2SeO4 Selenic acid 1AC2
1604 C3H3NO Isoxazole 1A'Cs
1605 C3H3NO Oxazole 1A'Cs
1606 C3H3NS Thiazole   
1607 CH3NO3 Methyl nitrate 1A'Cs
1608 C4H4O Furan 1A1C2
1609 CH3COCCH 3-butyn-2-one 1A'Cs
1610 C4H4S Thiophene 1A1C2v
1611 C4H4Se selenophene   
1612 C3H4O2 β–Propiolactone 1A'Cs
1613 C3H4O2 2-Propenoic acid 1A'Cs
1614 C3H4O2 Methyl glyoxal 1A'Cs
1615 HOCHCCHOH allenediol 1AC2
1616 C2H4O3 1,2,3-trioxolane 1A'Cs
1617 C2H4O3 trioxolane124 1AC2
1618 HOCH2COOH Hydroxyacetic acid 1ACs
1619 CH2CHCONH2 Acrylamide 1ACs
1620 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1621 CH3OCH2CN Methoxyacetonitrile 1AC1
1622 CH5N3S Hydrazinecarbothioamide 1AC1
1623 H2NCH2COOH Glycine 1A'Cs
1624 CH3SO2NH2 methanesulfonamide 1A'Cs
1625 C4H6O Cyclobutanone 1A1C2v
1626 C4H6O Furan, 2,3-dihydro- 1AC1
1627 C4H6O Furan, 2,5-dihydro- 1A1Cs
1628 CH2CHOCHCH2 Vinyl ether 1A1C2v
1629 CHOCHCHCH3 2-Butenal 1A'Cs
1630 C4H6S Thiophene, 2,3-dihydro- 1AC1
1631 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1632 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1633 CH2CHSCHCH2 Divinyl sulfide   
1634 C2H6N2O Urea, methyl- 1AC1
1635 C3H6O2 1,3-Dioxolane 1AC1
1636 CH3CH2COOH Propanoic Acid 1A'Cs
1637 CH3COOCH3 methyl acetate 1A'Cs
1638 HCOOC2H5 Ethyl formate 1A'Cs
1639 C2H6O2S Dimethyl sulfone 1A1C2v
1640 CH3SSSCH3 dimethyl trisulfide 1AC2
1641 C3H7NO dimethylformamide 1A'Cs
1642 C3H7NO Propanamide 1A'C1
1643 C2H3OC2H5 Ethene, ethoxy- 1AC1
1644 C4H8O Cyclobutanol 1A'C1
1645 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1646 CH3COCH2CH3 2-Butanone 1AC1
1647 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1648 CHOCH2CH2CH3 Butanal 1A'Cs
1649 C4H8S Thiophene, tetrahydro- 1AC1
1650 C3H8O2 1,3-Propanediol 1A1C1
1651 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1652 C3H8O2 Methane, dimethoxy- 1AC2
1653 C3H8O2 Methane, dimethoxy- 1A1C2v
1654 C3H8O2 Propylene glycol 1AC1
1655 C3H8S2 1,3-Propanedithiol 1A1C1
1656 C4H10O 1-Butanol 1A'Cs
1657 C4H10O 1-Propanol, 2-methyl- 1AC1
1658 C4H10O 2-Butanol, (.+/-.)- 1AC1
1659 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1660 C4H10O Ethoxy ethane 1A1C2v
1661 C4H10O Methyl propyl ether 1AC1
1662 C4H10O Propane, 2-methoxy- 1A'Cs
1663 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1664 C2H5SC2H5 Diethyl sulfide 1A1C2v
1665 C4H9SH 1-Butanethiol   
1666 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1667 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1668 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1669 FNO3 Fluorine nitrate 1A'Cs
1670 BrONO2 Bromine nitrate 1A'Cs
1671 ClO4- perchlorate anion 1A1Td
1672 BF4- tetrafluoroboron anion 1A1Td
1673 ClFO3 Perchloryl fluoride 1A1Cs
1674 SO2F2 Sulfuryl fluoride 1A1C2v
1675 SO2Cl2 Sulfuryl chloride 1A1C2v
1676 F3NO Nitrogen trifluoride oxide 1A1C3v
1677 F3PO Phosphoryl fluoride 1A1C3v
1678 Cl3PO Phosphoryl chloride 1A1C3v
1679 CF4 Carbon tetrafluoride 1A1Td
1680 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1681 SiF4 Silicon tetrafluoride 1A1Td
1682 CF2Cl2 difluorodichloromethane 1A1C2v
1683 TiF4 Titanium tetrafluoride 1A1Td
1684 CFCl3 Trichloromonofluoromethane 1A1C3v
1685 CF3Br Bromotrifluoromethane 1A1C3v
1686 GeF4 Germanium tetrafluoride 1A1Td
1687 CCl4 Carbon tetrachloride 1A1Td
1688 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1689 SiCl4 Silane, tetrachloro- 1A1Td
1690 CBrCl2F bromodichlorofluoromethane   
1691 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1692 GeCl4 Germanium Tetrachloride 1A1Td
1693 CBr2ClF dibromochlorofluoromethane   
1694 CBr2Cl2 dibromodichloromethane 1A1C2v
1695 CFBr3 fluorotribromomethane 1A1C3v
1696 CBr3Cl tribromochloromethane 1A1C3v
1697 CBr4 Carbon tetrabromide 1A1Td
1698 SiBr4 Silicon tetrabromide 1A1Td
1699 GeBr4 Germanium tetrabromide   
1700 ClOF3 Chlorine trifluoride oxide 1A'Cs
1701 SF4 Sulfur tetrafluoride 1A1C2v
1702 SeF4 Selenium tetrafluoride   
1703 SCl4 Sulfur tetrachloride   
1704 C2HF3 Trifluoroethylene 1A'Cs
1705 C2HF3+ Trifluoroethylene cation 2A"Cs
1706 CHClCCl2 Trichloroethylene 1A'Cs
1707 HClO4 perchloric acid 1ACs
1708 HSO3F Fluorosulfonic acid 1AC1
1709 CF3OH trifluoromethanol 1A'Cs
1710 CH2ClCCCl 1,3-dichloropropyne   
1711 CHCl2CCH 3,3-dichloropropyne   
1712 CHCl2CHO dichloroacetaldehyde   
1713 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1714 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1715 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1716 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1717 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1718 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1719 SiCl3CH3 methyltrichlorosilane 1A1C3v
1720 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1721 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1722 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1723 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1724 CH2FCH2CH2F 1,3-difluoropropane   
1725 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1726 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1727 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1728 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1729 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1730 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1731 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1732 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1733 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1734 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1735 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1736 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1737 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1738 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1739 C2H2N2O Furazan   
1740 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1741 NH3BF3 Amminetrifluoroboron 1A1C3v
1742 C6H2 hexatriyne 1ΣgD∞h
1743 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1744 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1745 C6H4 Benzyne 1A1C2v
1746 C6H5- phenyl anion 1A1C2v
1747 C6H6 Prismane   
1748 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1749 C6H6 2,4-Hexadiyne 1A1'D3h
1750 C6H6 Benzene 1A1gD6h
1751 C6H6 Benzvalene 1A1C2v
1752 C6H6 Dewar Benzene   
1753 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1754 C6H6 Trimethylenecycopropane 1A'D3h
1755 C6H7+ benzene, protonated 1A1C2v
1756 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1757 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1758 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1759 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1760 C6H8 1,4-Cyclohexadiene 1AgC2v
1761 C6H8 3-Methylenecyclopentene 1AC1
1762 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1763 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1764 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1765 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1766 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1767 C6H10 1,4-Hexadiene, (E)- 1AC1
1768 C6H10 1,4-Hexadiene, (Z)- 1AC1
1769 C6H10 1,5-Hexadiene 1AgC2
1770 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1771 C6H10 1-Hexyne 1A'Cs
1772 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1773 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1774 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1775 C6H10 2-Hexyne 1A'C1
1776 C6H10 3-Hexyne 1A1C2v
1777 C6H10 cyclohexene 1AC2
1778 C6H10 Cyclopentene, 1-methyl- 1AC1
1779 C6H10 Cyclopentene, 3-methyl- 1AC1
1780 C6H10 Cyclopentene, 4-methyl- 1AC1
1781 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1782 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1783 C6H12 (E)-3-methylpent-2-ene 1AC1
1784 C6H12 (E)-hex-3-ene 1AGCi
1785 C6H12 (Z)-3-methylpent-2-ene 1AC1
1786 C6H12 (Z)-hex-3-ene 1AC2
1787 C6H12 2,3-dimethylbut-1-ene 1A'C2
1788 C6H12 Cyclohexane 1A1gChair
1789 C6H12 Cyclohexane 1Atwist boat
1790 C6H12 Cyclopentane, methyl- 1AC1
1791 C6H12 Ethylcyclobutane 1AC1
1792 C6H12 hex-1-ene 1A'Cs
1793 C6H14 Butane, 2,2-dimethyl- 1A'C1
1794 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1795 C6H14 Hexane 1AgC2h
1796 C6H14 Pentane, 2-methyl- 1AC1
1797 C6H14 Pentane, 3-methyl- 1A'Cs
1798 C4N2 2-Butynedinitrile 1ΣgD∞h
1799 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1800 C4H2N2 Fumaronitrile 1AgC2h
1801 C2H2N4 sym-tetrazine 1AgD2h
1802 C3H3N3 1,3,5-Triazine 1A1'D3h
1803 CH3N5 5-Aminotetrazole 1AC1
1804 C4H4N2 1,3-Diazine 1A1C2v
1805 C4H4N2 Pyrazine 1AgD2h
1806 C4H4N2 Pyridazine 1A1C2v
1807 C4H4N2 Succinonitrile 1AgC2h
1808 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1809 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1810 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1811 C5H5N Pyridine 1A1C2v
1812 B3N3H6 borazine 1A1'D3h
1813 C6H6 Fulvene 1A1C2v
1814 C5H6N+ Pyridinium 1A1C2v
1815 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1816 C5H7N (E)-2-Pentenenitrile 1A'Cs
1817 C5H7N (E)-3-Pentenenitrile 1AC1
1818 C5H7N (Z)-2-Pentenenitrile 1AC1
1819 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1820 C5H7N Cyclobutanecarbonitrile 1A'Cs
1821 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1822 C5H9N Butanenitrile, 2-methyl- 1AC1
1823 C5H9N Pentanenitrile 1A'Cs
1824 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1825 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1826 C5H11N Cyclopentanamine 1A'Cs
1827 C5H11N Piperidine 1A'NH equatorial
1828 C5H11N Piperidine 1A'NH axial
1829 C4H12N2 1,2-Butanediamine 1AC1
1830 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1831 Na2CO3 Sodium Carbonate 1A1C2v
1832 C2O4-- oxalate anion 1A1D2d
1833 MgSO4 Magnesium Sulfate 1A1C2v
1834 N2O4 Dinitrogen tetroxide 1AgD2d
1835 C3H2O3 vinylene carbonate   
1836 C2H2O4 Oxalic Acid 1AgC2h
1837 C2H3NO3 Oxamic acid 1A'H out
1838 C2H3NO3 Oxamic acid 1A'H in
1839 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1840 C2H4N2O2 Oxalamide 1AgC2h
1841 C2H4N2S2 Ethanedithioamide 1AGC2h
1842 C2H4CO3 Ethylene carbonate 1A1C2v
1843 C2H4CO3 Ethylene carbonate 1AC2
1844 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1845 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1846 C2H4O4 Formic acid dimer 1AGC2h
1847 C4H5NO 3-Methylisoxazole 1AC1
1848 C4H5NO Isoxazole, 5-methyl- 1AC1
1849 C4H5NS 4-Methylthiazole 1AC1
1850 C5H6O 2H-Pyran   
1851 C5H6O Pentadienal   
1852 C5H6S Thiophene, 2-methyl- 1A'Cs
1853 C5H6S Thiophene, 3-methyl- 1A'Cs
1854 C4H6O2 γ–Butyrolactone 1AC1
1855 C4H6O2 2,3-Butanedione 1AgC2h
1856 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1857 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1858 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1859 C4H6OS Vinyl sulfoxide 1A'Cs
1860 CH6N4S Carbonothioic dihydrazide 1AC2
1861 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1862 C2H6N2O2 Dimethylnitroamine 1AC1
1863 C3H6O3 1,3,5-Trioxane 1A1C1
1864 C3H6S3 1,3,5-Trithiane 1A1C3v
1865 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1866 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1867 C4H7NO 2-Pyrrolidinone 1AC1
1868 C4H7NO Ethoxyacetonitrile 1A'Cs
1869 C4H7NO Methacrylamide 1AC1
1870 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1871 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1872 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1873 NH2COOC2H5 Urethane 1AC1
1874 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1875 C5H8O Cyclopentanone 1AC2
1876 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1877 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1878 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1879 NH2CONHC2H5 Urea, ethyl- 1AC1
1880 C4H8O2 1,3-Dioxane 1A'Cs
1881 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1882 C4H8O2 1,4-Dioxane 1AgC2h
1883 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1884 C4H8O2 Ethyl acetate 1A'Cs
1885 C4H8OS s-Ethyl thioacetate 1AC1
1886 C3H8O3 1,2,3-Propanetriol 1AC1
1887 C3H8O2S (Methylsulfonyl)ethane 1AC1
1888 C4H9NO Butanamide 1AC1
1889 C4H9NO Propanamide, 2-methyl- 1AC1
1890 C5H10O 2-Butanone, 3-methyl- 1AC1
1891 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1892 C5H10O 2-methylbutyraldehyde 1AC1
1893 C5H10O 2-Pentanone 1A'Cs
1894 C5H10O 3-Pentanone 1A1C2v
1895 C5H10O Cyclopentanol 1AC1
1896 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1897 C5H10O Pentanal 1A'C1
1898 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1899 C5H10S 3-Ethylthio-1-propene 1A'C1
1900 C5H10S Cyclopentanethiol 1AC1
1901 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1902 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1903 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1904 C4H10O2 1,3-Butanediol 1AC1
1905 C4H10O2 1,4-Butanediol 1AgC2h
1906 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1907 C4H10OS Diethyl sulfoxide 1AC1
1908 C4H10S2 1,4-Butanedithiol 1AgC2h
1909 C4H11NO Diethylhydroxylamine 1A'Cs
1910 C5H12O 1-Butanol, 2-methyl- 1AC1
1911 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1912 C5H12O 1-Pentanol 1A'Cs
1913 C5H12O 2-Butanol, 3-methyl- 1AC1
1914 C5H12O 2-Pentanol 1AC1
1915 C5H12O Butane, 1-methoxy- 1A'Cs
1916 C5H12O Propane, 1-ethoxy- 1A'Cs
1917 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1918 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1919 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1920 C5H12S 1-Pentanethiol 1A'C1
1921 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1922 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1923 C5H12S Butane, 1-(methylthio)- 1A'Cs
1924 C5H12S Ethyl propyl sulfide 1A'Cs
1925 C5H12S Propane, 2-(ethylthio)- 1A'C1
1926 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1927 C4F2 difluorobutadiyne   
1928 ClCOClCO Oxalyl chloride 1AGC2h
1929 CF3CN Acetonitrile, trifluoro- 1A1C3v
1930 B2F4 Diboron tetrafluoride 1AD2
1931 B2Cl4 Diboron tetrachloride 1A1D2
1932 C2F4 Tetrafluoroethylene 1AgD2h
1933 C2ClF3 Ethene, chlorotrifluoro-   
1934 CF2CCl2 difluorodichloroethylene 1A1C2v
1935 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1936 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1937 C2Cl4 Tetrachloroethylene 1AgD2h
1938 C2Br4 tetrabromoethene   
1939 CF3OF Trifluoromethylhypofluorite 1A'Cs
1940 SiF5- silicon pentafluoride anion   
1941 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1942 PF5 Phosphorus pentafluoride 1A1'D3h
1943 AsF5 Arsenic pentafluoride 1A1'D3h
1944 PCl5 Phosphorus pentachloride 1A1'C4v
1945 SF5 Sulfur pentafluoride 2A1C4v
1946 SF5+ pentafluoro sulfur cation 1A1'D3h
1947 ClF5 chlorinepentafluoride 1A1C4v
1948 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1949 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1950 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1951 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1952 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1953 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1954 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1955 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1956 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1957 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1958 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1959 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1960 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1961 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1962 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1963 C5H11Cl Pentane, 1-chloro- 1A'Cs
1964 C4H8O2 Butanoic acid 1AC1
1965 C6H5CH2 benzyl radical 2B1Cs
1966 C7H7 cycloheptatrienyl radical 2A2C2v
1967 C7H7+ cycloheptatrienyl cation 1A1'D7h
1968 C6H5CH3 toluene 1A'Cs
1969 C7H8 Norbornadiene 1A1C2v
1970 C7H12 Norbornane 1A1C2v
1971 C7H14 cycloheptane 1AC2
1972 C7H16 2-methylhexane 1AC1
1973 C7H16 3-methylhexane 1AC1
1974 CH(CN)3 tricyanomethane   
1975 HN=C=C(CN)2 Dicyanoketenimine   
1976 C6H5NH2 aniline 1A'Cs
1977 C6H13N cyclohexanamine 1AC1
1978 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1979 C5H4O2 furfural 1A'OCCO cis
1980 C5H4O2 furfural 1A'OCCO trans
1981 C6H5OH phenol 1A'Cs
1982 C6H6O 2,5-Cyclohexadienone 1A1C2v
1983 C5H8O2 Acetylacetone 1AC2
1984 C7H10 Norbornene   
1985 C6H10O cyclohexanone 1A'Cs
1986 C6H12O Oxepane   
1987 F2CCCF2 tetrafluoroallene   
1988 CF3COO- trifluoro acetate anion 1A'Cs
1989 PF6 Hexafluorophosphate neutral 2B2C2v
1990 PF6- Hexafluorophosphate ion 1A1GOh
1991 SF6 Sulfur Hexafluoride 1A1GOh
1992 SeF6 Selenium hexafluoride 1A1GOh
1993 SF5Cl sulfur chloropentafluoride 1A1C4v
1994 CF3CHF2 pentafluoroethane 1A'Cs
1995 C6H5F Fluorobenzene 1A1C2v
1996 C6H5Cl chlorobenzene 1A1C2v
1997 C6H5Br bromobenzene 1A1C2v
1998 C8H6 Calicene 1A1C2v
1999 C6H5CCH phenylacetylene 1A1C2v
2000 C6H5CHCH2 Styrene 1A'Cs
2001 C8H8 cubane 1A1GOh
2002 C8H8 cyclooctatetraene 1A1D2d
2003 C6H5CH2CH3 Ethylbenzene 1A'Cs
2004 C8H14 Bicyclo[2.2.2]octane 1A1D3
2005 C8H18 Octane 1AGC2h
2006 C6H5CN phenyl cyanide 1A1C2v
2007 C6H12N2 Triethylenediamine 1A1'D3h
2008 C6H12N2 Triethylenediamine 1A1D3
2009 S4N4 Tetrasulfur tetranitride   
2010 S8 Octasulfur 1A1D4d
2011 C6H4O2 parabenzoquinone 1AgD2h
2012 C6H5CHO benzaldehyde 1A'Cs
2013 C6H5OCH3 Anisole 1A'Cs
2014 C5H9NO2 Proline 1AC1
2015 C6H12O2 Methyl pivalate 1AC1
2016 C6H12O2 Hexanoic acid 1A1Cs
2017 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2018 C4F4 tetrafluorcyclobutadiene 1AGC2h
2019 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2020 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2021 C2F6 hexafluoroethane 1A1gD3d
2022 C2Cl6 hexachloroethane 1A1gD3d
2023 C6H4F2 orthodifluorobenzene 1A1C2v
2024 C6H4F2 1,4-difluorobenzene 1AgD2h
2025 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2026 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2027 C6H4Cl2 1,4-dichlorobenzene   
2028 C6H5NO nitrosobenzene 1A'Cs
2029 C9H12 n-propyl benzene 1A'Cs
2030 C(CN)4 tetracyanomethane 1A1Td
2031 C8H7N Indole 1A'Cs
2032 C3H3N3O3 cyanuric acid 1A1'D3h
2033 C6H5NO2 Nitrobenzene 1A1C2v
2034 C3F6 hexafluoropropene   
2035 C10H8 Azulene 1A1C2v
2036 C10H8 naphthalene 1AgD2h
2037 C10H10 bullvalene   
2038 C10H16 adamantane 1A1Td
2039 C10H22 Decane 1AGC2h
2040 C4F6 perfluorobutadiene 1AC2
2041 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2042 C3F8 perfluoropropane 1A1C2v
2043 B12H12-- Dodecahydrododecaborate(2-)   
2044 C12H8 biphenylene 1AgD2h
2045 C6F6 hexafluorobenzene 1A1GD6h
2046 S2F10 disulphur decafluoride   
2047 C13H10 Fluorene   
2048 C14H14 Bibenzyl 1AC2
2049 C6H5COC6H5 benzophenone 1AC2
2050 C16H10 Pyrene 1AgD2h
2051 C19H16 Triphenylmethane 1AC3
2052 C24H12 Coronene 1A1GD6h
2053 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 He- Helium atom anion he-  
4 HeH Helium hydride heh  
5 K Potassium atom k  
6 K- Potassium atom anion k-  
7 K+ Potassium atom cation k+  
8 Cu Copper atom cu  
9 Cu- Copper atom anion cu-  
10 Cu+ Copper atom cation cu+  
11 KH Potassium hydride kh  
12 KH+ Potassium hydrogen cation kh+  
13 Ca Calcium atom ca  
14 Ca- Calcium atom anion ca-  
15 Ca+ Calcium atom cation ca+  
16 Zn Zinc atom zn  
17 Zn- Zinc atom anion zn-  
18 Zn+ Zinc atom cation zn+  
19 CaH Calcium monohydride cah  
20 CaH+ Calcium monohydride cation cah+  
21 ZnH Zinc monohydride znh  
22 CaH2 Calcium Hydride cah2  
23 ZnH2 Zinc hydride znh2  
24 Ti Titanium atom ti  
25 Ti- Titanium atom anion ti-  
26 Ti+ Titanium atom cation ti+  
27 Sn Tin atom sn  
28 Sn+ Tin cation sn+  
29 SnH4 Stannane snh4  
30 Sb Antimony atom sb  
31 SbH Antimony monohydride sbh  
32 SbH3 Stibine sbh3  
33 Cr Chromium atom cr  
34 Te Tellurium atom te  
35 Te+ Tellurium atom cation te+  
36 TeH Telluryl radical teh  
37 H2Te Hydrogen Telluride h2te  
38 Mn Manganese atom mn  
39 I Iodine atom iodine  
40 I- Iodine atom anion iodine-  
41 I+ Iodine atom cation iodine+  
42 HI Hydrogen iodide hi  
43 HI+ Hydrogen iodide cation hi+  
44 H2I+ Iodonium h2i+  
45 Fe Iron atom fe  
46 Xe Xenon atom xe  
47 XeH+ Xenon, protonated xeh+  
48 Co Cobalt atom cobalt  
49 Ni Nickel atom ni  
50 LiK Lithium Potassium lik  
51 NaK Sodium Potassium nak  
52 NaK+ Sodium Potassium diatomic cation nak+  
53 K2 Potassium diatomic k2  
54 Cu2 Copper diatomic cu2  
55 Ca2 Calcium diatomic ca2  
56 B2H6+ Diborane cation b2h6  
57 CaC Calcium monocarbide cac  
58 ZnCH2 Zinc methylene znch2  
59 CuCH3 monomethyl copper cuch3  
60 ZnCH3 Zinc monomethyl znch3  
61 TiN Titanium mononitride tin  
62 SbN Antimony nitride sbn  
63 N2H7+ ammonia ammonium dimer n2h7+  
64 KO Potassium monoxide ko  
65 KO+ Potassium monoxide cation ko+  
66 CuO Copper Monoxide cuo  
67 CaO Calcium monoxide cao  
68 CaS Calcium sulfide cas  
69 TeO Tellurium monoxide teo  
70 Te2 Tellurium diatomic te2  
71 KOH Potassium hydroxide koh  
72 CaOH Calcium monohydroxide caoh  
73 CH3SeH Methane selenol ch3seh  
74 KF Potassium Fluoride kf  
75 KCl Potassium Chloride kcl  
76 CuF Copper monofluoride cuf  
77 CuCl Copper monochloride cucl  
78 KBr Potassium Bromide kbr  
79 LiI Lithium Iodide lii  
80 NaI Sodium Iodide nai  
81 KI Potassium Iodide ki  
82 CaF Calcium monofluoride caf  
83 CaCl calcium monochloride cacl  
84 ZnF- Zinc monofluoride anion znf-  
85 ZnF+ Zinc monofluoride cation znf+  
86 ZnCl Zinc monochloride zncl  
87 CaBr Calcium monobromide cabr  
88 AlI Aluminum monoiodide ali  
89 SbF Antimony monofluoride sbf  
90 SbCl Antimony monochloride sbcl  
91 IO Iodine monoxide io  
92 IF Iodine monofluoride if  
93 ICl Iodine monochloride icl  
94 IBr Iodine monobromide ibr  
95 I2 Iodine diatomic i2  
96 I2+ Iodine diatomic cation i2+  
97 HOI Hypoiodous acid hoi  
98 FHF Hydrogen difluoride fhf  
99 CH3I methyl iodide ch3i  
100 SiH3I Silyl Iodide sih3i  
101 Zn(CH3)2 dimethyl zinc dmz  
102 KCN Potassium cyanide kcn  
103 CuCN Copper cyanide cucn  
104 HCNN diazomethyl radical hcnn  
105 CH2NN diazomethane ch2nn  
106 NH2BHNH2 diaminoborane nh2bhnh2  
107 NH2CH2NH3+ diaminoethane, protonated pdam  
108 SCTe Carbon sulfide Telluride scte  
109 TeO2 Tellurium Dioxide teo2  
110 CS2H+ Carbon disulfide, protonated cs2h+  
111 HNNO nitrosoazane hnno  
112 CH3CO- Acetyl anion ch3co-  
113 NH3CHO+ Formamide, N-Protonated nh3cho+  
114 ZnF2 Zinc difluoride znf2  
115 ICN Cyanogen iodide icn  
116 CaCl2 Calcium Chloride cacl2  
117 ZnCl2 Zinc dichloride zncl2  
118 CaBr2 Calcium dibromide cabr2  
119 CaF2 Calcium difluoride caf2  
120 INO Nitrosyl iodide ino  
121 I3- triiodide i3-  
122 CH2FI fluoroiodomethane ch2fi  
123 CH2ClI chloroiodomethane ch2cli  
124 CH2BrI bromoiodomethane ch2bri  
125 CH2I2 Diiodomethane ch2i2  
126 CH2CHF+ fluoroethene cation ch2chf+  
127 C2H3I Vinyl iodide c2h3i  
128 CH3OCl methyl hypochlorite ch3ocl  
129 C2H5F fluoroethane c2h5f  
130 CH3SiFH2 fluoromethylsilane ch3sifh2  
131 C2H5I Ethyl iodide c2h5i  
132 XeF2 Xenon difluoride xef2  
133 B(CH3)3 trimethylborane bme3  
134 SiH(CH3)3 trimethylsilane trimsi  
135 C3H7N Azetidine azet  
136 Li2O2 dilithium dioxide li2o2  
137 K2O2 dipotassium dioxide k2o2  
138 TeO3 Tellurium trioxide teo3  
139 HSO3 Hydroxysulfonyl radical hso3  
140 C2H2CO cyclopropenone c2h2co  
141 HCCCHO 2-propynal hcccho  
142 C2H2O2+ Ethanedial cation c2h2o2+  
143 H2CS3 thiocarbonic acid h2cs3  
144 C3H4O 2-Propyn-1-ol c107197  
145 C3H4O allenol c9000071  
146 C3H4O Methylketene c6004440  
147 NH2CONH2+ Urea cation urea+  
148 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
149 C2H5OO ethylperoxy radical c2h5oo  
150 CH3COHCH3+ acetone, protonated acetoneh+  
151 Na2F2 Sodium Fluoride Dimer na2f2  
152 C2F2 difluoroacetylene c2f2  
153 AlBr3 Aluminum Bromide albr3  
154 ClO3 Chlorine trioxide clo3  
155 BrO3- Bromate anion bro3-  
156 SeOCl2 selenium oxychloride seocl2  
157 SbF3 Antimony Trifluoride sbf3  
158 SbCl3 Antimony Trichloride sbcl3  
159 AsBr3 Arsenic tribromide asbr3  
160 NI3 Nitrogen triiodide ni3  
161 PI3 Phosphorus triiodide pi3  
162 IF3 iodone trifluoride if3  
163 CHF2I difluoroiodomethane chf2i  
164 CHFClI fluorochloroiodomethane chfcli  
165 CHCl2I dichloroiodomethane chcl2i  
166 CHI3 Iodoform chi3  
167 C2H2Br2 1,1-dibromoethene c2h2br2  
168 CH2FCHO Fluoroacetaldehyde ch2fcho  
169 CH2CFCH3 2-fluoropropene 2fpro  
170 CH3CH2CH2Br n-propyl bromide prbr  
171 CH3CHBrCH3 i-propyl bromide iprbr  
172 C3H9O+ trimethyl oxonium cation c3h9o+  
173 C5H7 1,3-pentadienyl radical pdyl  
174 C5H8 1-pentyne a1pentyne  
175 CH3CCCH2CH3 2-Pentyne 2pentyne  
176 CH2CHCH2CH2CH3 1-pentene pentene  
177 C2H3N3 1H-1,2,4-Triazole c288880  
178 C4H5N 2H-pyrrole pyrrole2  
179 C4H5N 3H-pyrrole pyrrole3  
180 CH2CHCH2CN Allylcyanide ch2chch2cn  
181 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
182 CaCO3 Calcium Carbonate caco3  
183 HSO4- bisulfate anion hso4-  
184 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
185 CHOCOOH oxo acetic acid oaa  
186 CH3C(O)OO acetyl peroxy radical ch3coo2  
187 H3PO4 Phosphoric Acid h3po4  
188 C4H4O+ Furan cation furan+  
189 C3H4O2 propanedial propanedial  
190 C3H4O2 propenalol propenalol  
191 C4H6O cis-2-butenal butenal2c  
192 C4H8O Furan, tetrahydro- thf  
193 C4H10O+ 1-Butanol cation butanol1+  
194 ClONO2 Chlorine nitrate clono2  
195 TiCl4 Titanium tetrachloride ticl4  
196 CCl4+ Carbon tetrachloride cation ccl4+  
197 CF3I trifluoroiodomethane cf3i  
198 CBrCl3 Methane, bromotrichloro- cbrcl3  
199 CCl3I trichloroiodomethane ccl3i  
200 CFClBrI fluorochlorobromoiodomethane cfclbri  
201 CF2I2 difluorodiiodomethane cf2i2  
202 CCl2I2 dichlorodiiodomethane ccl2i2  
203 CBr3I tribromoiododmethane cbr3i  
204 CI4 tetraiodomethane ci4  
205 SiI4 silicon tetraiodide sii4  
206 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
207 CHClCCHCl 1,3-dichloroallene chclcchcl  
208 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
209 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
210 NH3BCl3 Amminetrichloroboron nh3bcl3  
211 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
212 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
213 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
214 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
215 C4H9F 1-fluorobutane butaf1  
216 CH3CHFCH2CH3 2-fluorobutane butaf2  
217 XeF4 Xenon tetrafluoride xef4  
218 C6H6 3,4-Dimethylenecyclobutene cb34m  
219 C6H6+ Benzene cation c6h6+  
220 C6H8 1,3-Cyclohexadiene cyhexadiene13  
221 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
222 C6H12 (E)-2-Hexene e2hexene  
223 C6H12 (Z)-hex-2-ene z2hexene  
224 C6H12 2,3-dimethyl-but-2-ene tmeet  
225 C6H12 3-methylenepentane c760214  
226 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
227 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
228 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
229 C5H5N E-2,4-pentadienenitrile bdcn  
230 Li2CO3 Lithium Carbonate li2co3  
231 C4H4O2 2(5H)-Furanone furanone  
232 C2H5NO3 Nitric acid, ethyl ester c625581  
233 C5H6O 2-methylfuran furan2m  
234 C5H6O 3-Methylfuran furan3m  
235 C4H6O2 Crotonic Acid crot  
236 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
237 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
238 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
239 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
240 C3H7ONO Propyl nitrite prono  
241 CH3CH(NH2)COOH Alanine alanine  
242 CH3NHCH2COOH Sarcosine sarcosine  
243 NH2CH2CH2COOH β–alanine betaalanine  
244 C5H8O Methyl cyclopropyl ketone c765435  
245 C5H12O 3-Pentanol pentan3ol  
246 C5H12S 2-Butanethiol, 2-methyl- c1679090  
247 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
248 C2F4+ Tetrafluoroethylene cation c2f4+  
249 C2FCl3 fluorotrichloroethene c2fcl3  
250 SbCl5 Antimony pentachloride sbcl5  
251 BrF5 bromine pentafluoride brf5  
252 IF5 pentafluoroiodine if5  
253 CF3CHO trifluoroacetaldehyde cf3cho  
254 CCl3CHO trichloroacetaldehyde ccl3cho  
255 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
256 CF3COOH trifluoroacetic acid cf3cooh  
257 C4H3ClO Furan, 2-chloro fur2cl  
258 C4H3ClO Furan,3-chloro fur3cl  
259 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
260 C7H8 cycloheptatriene cht  
261 C7H8 Quadricyclane qucy  
262 C7H16 heptane heptane  
263 C6H7N 2-Methylpyridine mp  
264 C6H15N triethylamine tea  
265 N2O5 Dinitrogen pentoxide n2o5  
266 C4H2O3 Maleic Anhydride malan  
267 C5H5NO 3(2H)-Pyridinone c9000004  
268 C5H5NO 3-Pyridinol c109002  
269 C6H6O 2,4-Cyclohexadienone c24599573  
270 C6H5SH Benzenethiol phsh  
271 HO2CCHNH2CH2OH Serine serine  
272 C4H8O2S Sulfolane sulfolane  
273 CH(C2H3)3 trivinyl methane tvm  
274 C6H12O hexanal c6h12o  
275 C3H7OC3H7 di-n-propyl ether propr  
276 CF3COF trifluoroacetyl fluoride cf3cof  
277 CF3COCl trifluoroacetyl chloride cf3cocl  
278 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
279 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
280 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
281 CCl3CHCl2 pentachloroethane ccl3chcl2  
282 C8H6 benzocyclobutadiene bcbd  
283 C8H6 Pentalene pentalene  
284 CH3C6H4CH3 meta-xylene mxylene  
285 CH3C6H4CH3 paraxylene pxylene  
286 C8H16 cyclooctane cyclooct  
287 (CH3)3CC(CH3)3 tetramethylbutane tmb  
288 C4O4-- squarate dianion c4o4--  
289 C4H4N2O2 Uracil uracil  
290 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
291 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
292 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
293 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
294 IF7 Iodine heptafluoride if7  
295 C6H4F2 metadifluorobenzene mdfb  
296 C9H8 Indene indene  
297 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
298 C9H20 Nonane nonane  
299 C5H4N4 purine purine  
300 C6H5COOH benzoic acid benzo  
301 CH3COC6H5 acetophenone acph  
302 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
303 C6H3F3 Benzene trifluoride 123 bzf3a  
304 C8H18O 1-Octanol octanol  
305 C6N4 Tetracyanoethylene tcne  
306 Fe(CO)5 Iron pentacarbonyl ipc  
307 Fe(C5H5)2 ferrocene fecp2  
308 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
309 C12H8 Acenaphthylene acenaph  
310 C12H10 biphenyl biphenyl  
311 C12H10 Heptalene heptalene  
312 C6H12O6 Inositol inositol  
313 C14H10 Anthracene anth  
314 C14H10 Phenanthrene phenanthrene  
315 C12H10N2 azobenzene azobenzene  
316 C18H12 Tetracene tetracene