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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 cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 K+ Potassium atom cation 1SKh
24 Cu Copper atom 2SKh
25 Cu- Copper atom anion 1SKh
26 Cu+ Copper atom cation 1SKh
27 LiH Lithium Hydride 1ΣC∞v
28 LiH- lithium hydride anion 2ΣC∞v
29 LiH+ lithium hydride cation 2ΣC∞v
30 NaH sodium hydride 1ΣC∞v
31 NaH- sodium hydride anion 2ΣC∞v
32 NaH+ sodium hydride cation 2ΣC∞v
33 KH Potassium hydride 1ΣC∞v
34 KH+ Potassium hydrogen cation 2ΣC∞v
35 CuH Copper monohydride 1ΣC∞v
36 Be Beryllium atom 1SKh
37 Be- Beryllium atom anion 2PKh
38 Be+ Beryllium atom cation 2SKh
39 Mg Magnesium atom 1SKh
40 Mg- Magnesium atom anion 2PKh
41 Mg+ Magnesium atom cation 2SKh
42 Ca Calcium atom 1SKh
43 Ca- Calcium atom anion 2DKh
44 Ca+ Calcium atom cation 2SKh
45 Zn Zinc atom 1SKh
46 BeH beryllium monohydride 2ΣC∞v
47 BeH- berylium monohydride anion 1ΣC∞v
48 BeH+ beryllium monohydride cation 1ΣC∞v
49 MgH magnesium monohydride 2ΣC∞v
50 MgH- magnesium monohydride anion 1ΣC∞v
51 MgH+ magnesium monohydride cation 1ΣC∞v
52 CaH Calcium monohydride 2ΣC∞v
53 CaH+ Calcium monohydride cation 2ΣC∞v
54 TiH Titanium monohydride 4ΦC∞v
55 ZnH Zinc monohydride 2ΣC∞v
56 ZnH+ Zinc, protonated   
57 BeH2 beryllium dihydride 1ΣgD∞h
58 BeH2+ Beryllium dihydride cation 2ΣC∞v
59 BeH2+ Beryllium dihydride cation 2ΣuD∞h
60 BeH2+ Beryllium dihydride cation   
61 MgH2 magnesium dihydride 1ΣgD∞h
62 CaH2 Calcium Hydride 1ΣgD∞h
63 ZnH2 Zinc hydride 1A1C2v
64 B Boron atom 2PKh
65 B Boron atom 4PKh
66 B- Boron atom anion 3PKh
67 B+ Boron atom cation 1SKh
68 Al Aluminum atom 2PKh
69 Al- Aluminum atom anion 3PKh
70 Al+ Aluminum atom cation 1SKh
71 Sc Scandium atom 2DKh
72 Sc+ Scandium cation 3DKh
73 Ga Gallium atom 2P 
74 Ga- Gallium atom anion 3POh
75 Ga+ Gallium atom cation 1S 
76 BH Boron monohydride 1ΣC∞v
77 BH Boron monohydride 3ΠC∞v
78 BH- boron monohydride anion 2ΠC∞v
79 BH- boron monohydride anion 4ΣC∞v
80 BH+ boron monohydride cation 2ΣC∞v
81 AlH aluminum monohydride 1ΣC∞v
82 AlH- aluminum monohydride anion 2ΠC∞v
83 AlH+ aluminum monohydride cation 2ΣC∞v
84 ScH Scandium monohydride 1ΣC∞v
85 ScH+ Scandium monohydride cation 2ΣC∞v
86 GaH Gallium monohydride 1ΣC∞v
87 GaH+ Gallium monohydride cation 2ΣC∞v
88 BH2 boron dihydride 2A1C2v
89 BH2- boron dihydride anion 3B1C2v
90 BH2- boron dihydride anion 1A1C2v
91 BH2+ Boron dihydride cation 1ΣgD∞h
92 AlH2 aluminum dihydride 2A1C2v
93 AlH2- aluminum dihydride anion 1A1C2v
94 AlH2+ aluminum dihydride cation 1ΣgD∞h
95 BH3 boron trihydride 1A1'D3h
96 BH3- boron trihydride anion 2A2"D3h
97 BH3+ boron trihydride cation 2E'D3h
98 BH3+ boron trihydride cation 2B2C2v
99 BH3+ boron trihydride cation  C2v
100 AlH3 aluminum trihydride 1A1'D3h
101 AlH3- aluminum trihydride anion 2A2"D3h
102 AlH3- aluminum trihydride anion  C3v
103 AlH3+ aluminum trihydride cation 2ED3h
104 AlH3+ aluminum trihydride cation 2A1C2v
105 ScH3 Scandium trihydride 1A1'D3h
106 ScH3 Scandium trihydride 1A1C3v
107 GaH3 Gallium trihydride 1A1'D3h
108 BH4 borohydride 2B2C2v
109 BH4- borohydride anion 1A1Td
110 AlH4- Aluminum tetrahydride anion 1A1Td
111 C Carbon atom 3P0Kh
112 C Carbon atom 3P1Kh
113 C- Carbon atom anion 4SKh
114 C- Carbon atom anion 2DKh
115 C+ Carbon atom cation 2PKh
116 Si Silicon atom 3PKh
117 Si Silicon atom 1SKh
118 Si- Silicon atom anion 4SKh
119 Si+ Silicon atom cation 2PKh
120 Ti Titanium atom 3FKh
121 Ge Germanium atom 3PKh
122 Ge- Germanium anion 4SKh
123 Ge+ Germanium cation 2PKh
124 Sn Tin atom   
125 Sn+ Tin cation   
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CH4+ Methane cation 2B2D2d
164 CHD3 methane-d3 1A1C3v
165 SiH2D2 silane-d2   
166 SiH4 Silane 1A1Td
167 GeH4 Germane 1A1Td
168 SnH4 Stannane   
169 SiH5+ Silane, protonated   
170 N Nitrogen atom 4SKh
171 N- Nitrogen atom anion 3SKh
172 N+ Nitrogen atom cation 3PKh
173 P Phosphorus atom 4SKh
174 P- Phosphorus atom anion 3PKh
175 P+ Phosphorus atom cation 3PKh
176 V Vanadium atom 4FKh
177 V+ Vanadium atom cation 5DKh
178 As Arsenic atomic 4SKh
179 As- Arsenic anion 3PKh
180 As+ Arsenic cation 3PKh
181 Sb Antimony atom   
182 NH Imidogen 3Σ-C∞v
183 NH Imidogen 1Σ+C∞v
184 NH- Imidogen anion 2ΠC∞v
185 NH+ imidogen cation 2ΠC∞v
186 PH phosphorus monohydride 3Σ-C∞v
187 PH phosphorus monohydride 1ΔC∞v
188 PH- phosphorus monohydride anion 2ΠC∞v
189 PH+ phosphorus monohydride cation 2ΠC∞v
190 AsH Arsenic monohydride 3ΣC∞v
191 AsH Arsenic monohydride 1ΣC∞v
192 AsH+ Arsenic monohydride cation 2ΠC∞v
193 SbH Antimony monohydride   
194 ND2 Amidogen-d2 2B1C2v
195 NH2 Amino radical 2B1C2v
196 NH2- amino anion 1A1C2v
197 NH2+ Amino cation 3B1C2v
198 NH2+ Amino cation 1A1C2v
199 PH2 Phosphino radical 2B1C2v
200 PH2- Phosphino anion 1A1C2v
201 PH2+ Phosphino cation 1A1C2v
202 AsH2 Arsenic dihydride 2A1C2v
203 AsH2+ Arsenic dihydride cation 1A1C2v
204 ND3 Ammonia-d3 1A1C3v
205 NH3 Ammonia 1A1C3v
206 NH3- Ammonia anion 2A1C3v
207 NH3+ ammonia cation 2A2"D3h
208 PH3 Phosphine 1A1C3v
209 PH3+ Phosphine cation 2A1C3v
210 AsH3 Arsine 1A1C3v
211 AsH3+ Arsine cation 2A1C3v
212 SbH3 Stibine   
213 AsH4+ Arsonium   
214 NH4 Ammonium radical   
215 NH4+ ammonium cation 1A1Td
216 PH4 Phosphoranyl radical   
217 PH4+ phosphonium cation   
218 O Oxygen atom 3SKh
219 O- Oxygen atom anion 2PKh
220 O+ Oxygen atom cation 4SKh
221 S Sulfur atom 3PKh
222 S- Sulfur atom anion 2PKh
223 S+ Sulfur atom cation 4SKh
224 Se Selenium atom 3PKh
225 Se- Selenium atom anion 2PKh
226 Se+ Selenium atom cation 4SKh
227 Te Tellurium atom   
228 Te+ Tellurium atom cation   
229 DO Hydroxyl-d 2ΠC∞v
230 OH Hydroxyl radical 2ΠC∞v
231 OH- hydroxide anion 1ΣC∞v
232 OH+ hydoxyl cation 3ΣC∞v
233 OH+ hydoxyl cation 1ΣC∞v
234 DS Mercapto-d 2ΠC∞v
235 HS Mercapto radical 2ΠC∞v
236 HS- mercapto anion 1ΣC∞v
237 HS+ sulfur monohydride cation 3ΣC∞v
238 CrH Chromium hydride 6ΣC∞v
239 CrH+ Chromium hydride cation 5ΣC∞v
240 HSe Selenium monohydride 2ΠC∞v
241 HSe- selenium monohydride anion 1ΣC∞v
242 HSe+ selenium monohydride cation 3ΣC∞v
243 HSe+ selenium monohydride cation 1ΣC∞v
244 TeH Telluryl radical   
245 D2O Deuterium oxide 1A1C2v
246 H2O Water 1A1C2v
247 H2O- water anion 2A1C2v
248 H2O- water anion 2A'Cs
249 H2O+ water cation 2B1C2v
250 HDO Water-d1 1A1C2v
251 D2S Hydrogen sulfide-d2 1A1C2v
252 H2S Hydrogen sulfide 1A1C2v
253 H2S- Hydrogen sulfide anion 2A'Cs
254 H2S+ Hydrogen sulfide cation 2B1C2v
255 H2Se Hydrogen selenide 1A1C2v
256 H2Se+ Hydrogen selenide cation 2B1C2v
257 H2Te Hydrogen Telluride   
258 H3O+ hydronium cation 1A1C3v
259 H3S+ Sulfonium cation 1A1C3v
260 H3Se+ Hydrogen Selenide, protonated 1A1C3v
261 F Fluorine atom 2PKh
262 F- Fluorine atom anion 1SKh
263 F+ Fluorine atom cation 3SKh
264 F+ Fluorine atom cation 1DKh
265 Cl Chlorine atom 2PKh
266 Cl- Chlorine atom anion 1SKh
267 Cl+ Chlorine atom cation 3PKh
268 Cl+ Chlorine atom cation 1DKh
269 Br Bromine atom 2PKh
270 Br- Bromine atom anion 1SKh
271 Br+ Bromine atom cation 3PKh
272 I- Iodine atom anion 1SKh
273 I+ Iodine atom cation 3PKh
274 DF Hydrofluoric acid-d 1ΣC∞v
275 HF Hydrogen fluoride 1ΣC∞v
276 HF- hydrogen fluoride anion 2ΣC∞v
277 HF+ hydrogen fluoride cation 2ΠC∞v
278 DCl Hydrochloric acid-d 1ΣC∞v
279 HCl Hydrogen chloride 1ΣC∞v
280 HCl- hydrogen chloride anion 2ΣC∞v
281 HCl+ hydrogen chloride cation 2ΠC∞v
282 HBr hydrogen bromide 1ΣC∞v
283 HBr- hydrogen bromide anion 2ΣC∞v
284 HBr+ hydrogen bromide cation 2ΠC∞v
285 H2F+ dihydrogen fluoride cation 1A1C2v
286 H2Cl+ dihydrogen monochloride cation 1A1C2v
287 H2Br+ protonated hydrogen bromide 2A1C2v
288 Ne Neon atom 1SKh
289 Ne+ Neon atom cation 2PKh
290 Ar Argon atom 1SKh
291 Ar+ Argon atom cation 2PKh
292 Kr Krypton atom 1SKh
293 Kr+ Krypton cation 2PKh
294 Xe Xenon atom 1SKh
295 HeLi+ Helium Lithium cation   
296 NeH neon hydrogen 2ΣC∞v
297 NeH+ neon hydrogen cation 1ΣC∞v
298 ArH+ Argon hydride cation 1ΣC∞v
299 KrH+ Protonated Krypton 1ΣC∞v
300 XeH+ Xenon, protonated 1ΣC∞v
301 H2Ar H2 Ar dimer 1ΣC∞v
302 Li2 Lithium diatomic 1ΣgD∞v
303 Li2- lithium diatomic anion 2ΣuD∞h
304 Li2+ lithium diatomic cation 2ΣgD∞h
305 NaLi lithium sodium 1ΣC∞v
306 NaLi- lithium sodium anion 2ΣC∞v
307 NaLi+ lithium sodium cation 2ΣC∞v
308 LiK Lithium Potassium 1ΣC∞v
309 Na2 Sodium diatomic 1ΣgD∞h
310 Na2- sodium diatomic anion 2ΣuD∞h
311 Na2+ sodium diatomic cation 2ΣgD∞h
312 NaK Sodium Potassium 1ΣC∞v
313 NaK+ Sodium Potassium diatomic cation 1
314 K2 Potassium diatomic 1ΣgD∞h
315 LiBe Lithium Beryllium 2ΣC∞v
316 LiMg Lithium magnesium 2ΣC∞v
317 NaBe Sodium Beryllium 2ΣC∞v
318 NaMg Sodium Magnesium 2ΣC∞v
319 Be2 Beryllium diatomic 1ΣgD∞h
320 Be2 Beryllium diatomic 3ΠgD∞h
321 Be2- Beryllium diatomic anion 2ΠuD∞h
322 Be2+ Beryllium diatomic cation 2ΣuD∞h
323 BeMg Beryllium Magnesium 1ΣC∞v
324 Mg2 Magnesium diatomic 1ΣgD∞h
325 Mg2+ magnesium diatomic cation 2ΣuD∞h
326 Ca2 Calcium diatomic 1ΣGD∞h
327 LiB Lithium boride 3ΠC∞v
328 LiAl Lithium Aluminum   
329 NaAl Sodium aluminum 1ΣC∞v
330 BeB Beryllium monoboride 2ΠC∞v
331 B2 Boron diatomic 3ΣgD∞h
332 B2 Boron diatomic 1ΣgD∞h
333 B2 Boron diatomic 5ΣuD∞h
334 B2- Boron diatomic anion 4ΣgD∞h
335 B2+ Boron diatomic cation 2ΠD∞h
336 BAl Boron Aluminum 3ΣC∞v
337 Al2 Aluminum diatomic 3ΣgD∞h
338 Al2 Aluminum diatomic 1ΣgD∞h
339 Al2- aluminum diatomic anion 4ΣgD∞h
340 Al2+ aluminum diatomic cation 2ΣgD∞h
341 BGa Boron Gallium 3ΣC∞v
342 AlGa Aluminum Gallium 3ΣC∞v
343 AlGa Aluminum Gallium 1ΣC∞v
344 Ga2 Gallium diatomic 3Piu 
345 HBBH Diborane(2) 3ΣGD∞h
346 LiBH4 Lithium borohydride 1A1C3v
347 B2H4 Diborane(4) D2d 1A1D2d
348 HBHHBH Diborane(4) C2V 1A1C2v
349 B2H6 Diborane 1AgD2h
350 B2H6+ Diborane cation   
351 Al2H6 dialane 1AGD2h
352 Ga2H6 digallane 1AGD2h
353 LiC Lithium Carbide 4ΣC∞v
354 BeC Beryllium Carbide 3Σ-C∞v
355 BeC Beryllium Carbide   
356 CaC Calcium monocarbide   
357 BC boron monocarbide 4Σ-C∞v
358 BC boron monocarbide 2ΠC∞v
359 BC- boron monocarbide anion 3ΠuC∞v
360 BC- boron monocarbide anion 1Σg+C∞v
361 BC+ boron monocarbide cation 3ΣC∞v
362 BC+ boron monocarbide cation 1ΣC∞v
363 AlC Aluminum carbide 4ΣC∞v
364 BSi Boron silicide 4ΣC∞v
365 BSi Boron silicide 2ΣC∞v
366 C2 Carbon diatomic 1Σg+D∞h
367 C2 Carbon diatomic 3ΠuD∞h
368 C2- carbon diatomic anion 2ΣgD∞h
369 C2+ carbon diatomic cation 4ΣgD∞h
370 C2+ carbon diatomic cation 2ΠD∞h
371 SiC silicon monocarbide 3ΣC∞v
372 SiC silicon monocarbide 1ΣC∞v
373 SiC- silicon monocarbide anion 2ΣgC∞v
374 SiC+ silicon monocarbide cation 2ΠC∞v
375 Si2 Silicon diatomic 3ΣgD∞h
376 Si2 Silicon diatomic 1ΣgD∞h
377 Si2- silcon diatomic anion 2ΣgD∞h
378 Si2+ silcon diatomic cation 2ΠD∞h
379 GeC Germanium monocarbide 1ΣC∞v
380 GeC Germanium monocarbide   
381 SiGe Silicon Germanium   
382 Ge2 Germanium diatomic 3ΣgD∞h
383 C2H Ethynyl radical 2ΣC∞v
384 C2H- Ethynyl anion 1ΣC∞v
385 C2H+ Ethynyl cation 3ΠC∞v
386 C2H+ Ethynyl cation 1ΣC∞v
387 ZnCH2 Zinc methylene 3B1C2v
388 ZnCH2 Zinc methylene 1A1C2v
389 ZnCH2 Zinc methylene 1A'Cs
390 C2H2 Acetylene 1ΣgD∞h
391 C2H2+ acetylene cation 2ΠuD∞h
392 C2H2+ acetylene cation   
393 CCH2 vinylidene 1A1C2v
394 CCH2 vinylidene 3B2C2v
395 H2CC- vinylidene anion   
396 HCCH- acetylene anion   
397 HCCH- acetylene anion   
398 Si2H2 disilyne   
399 Si2H2 disilyne   
400 Si2H2 disilyne   
401 Si2H2 disilyne   
402 CH3Li methyl lithium 1A1C3v
403 CH2BH methyleneborane 1A1C2v
404 C2H3 vinyl 2A'Cs
405 C2H3- vinyl anion 1A'Cs
406 C2H3+ vinyl cation 1A1C2V bridging H
407 C2H3+ vinyl cation 1A1C2V HCCH2
408 C2H4 Ethylene 1AgD2h
409 C2H4- Ethylene anion 2B2gD2h
410 C2H4- Ethylene anion 2AgC2h
411 C2H4+ Ethylene cation 2B3uD2h
412 C2H4+ Ethylene cation 2B3D2
413 CH3CH methylmethylene 3A"Cs
414 CH2SiH2 silaethylene 1A1C2v
415 Si2H4 Disilene   
416 Si2H4 Disilene   
417 Si2H4 Disilene   
418 CH3BH2 methylborane 1A'Cs
419 C2H5 Ethyl radical 2A'Cs
420 C2H5- Ethyl anion 1A'Cs
421 C2H5+ Ethyl cation 1A1C2v
422 C2H5+ Ethyl cation 1A'Cs
423 C2H6 Ethane 1A1gD3d
424 C2H6 Ethane 1A1'D3h
425 C2H6+ ethane cation 2BgC2h
426 C2H6+ ethane cation 2AgCi
427 CH3SiH3 methyl silane 1A1C3
428 Si2H6 disilane 1EuD3d
429 GeH3CH3 methyl germane 1A1C3v
430 C2H7+ Ethane, protonated 1AC2
431 LiN Lithium Nitride 3ΣC∞v
432 LiN Lithium Nitride 1ΣC∞v
433 LiN+ Lithium Nitride cation 4ΣC∞v
434 LiP Lithium monophosphide   
435 LiP Lithium monophosphide   
436 BeN Beryllium mononitride 4ΣC∞v
437 BeN Beryllium mononitride 2ΠC∞v
438 BeN- Beryllium mononitride anion 1ΣC∞v
439 BeN+ Beryllium mononitride cation 3ΣC∞v
440 BeN+ Beryllium mononitride cation 1ΣC∞v
441 MgN Magnesium Nitride   
442 MgN Magnesium Nitride   
443 BN- boron nitride anion 2ΣC∞v
444 AlN- aluminum mononitride anion 2ΣC∞v
445 AlN+ aluminum mononitride cation 2ΠC∞v
446 BP Boron monophosphide 3ΠC∞v
447 BP Boron monophosphide 1ΣC∞v
448 AlP Aluminum monophosphide 3ΣC∞v
449 AlP Aluminum monophosphide 3ΠC∞v
450 AlP Aluminum monophosphide 1ΣC∞v
451 GaN Gallium mononitride 3ΠC∞v
452 GaN Gallium mononitride 1ΣC∞v
453 GaP Gallium monophosphide 3ΣC∞v
454 GaP Gallium monophosphide 1ΣC∞v
455 GaAs Gallium arsenide 3Π 
456 GaAs Gallium arsenide 1Σ 
457 BN boron nitride 3ΠC∞v
458 BN boron nitride 1ΣC∞v
459 BN+ boron nitride cation 2ΠC∞v
460 AlN Aluminum nitride 3ΠiC∞v
461 AlN Aluminum nitride 1ΣC∞v
462 CN Cyano radical 2ΣC∞v
463 CN- cyanide anion 1ΣC∞v
464 CN+ Cyano cation 1ΣC∞v
465 CP Carbon monophosphide 2ΣC∞v
466 CP- carbon monophosphide anion 1ΣC∞v
467 CP+ carbon monophosphide cation 3ΣC∞v
468 CP+ carbon monophosphide cation 1ΣC∞v
469 SiN Silicon nitride 2ΣC∞v
470 SiN- silicon mononitride anion 1ΣC∞v
471 SiN+ silicon mononitride cation 3ΠC∞v
472 SiP Silicon monophosphide 2ΠC∞v
473 SiP- Silicon monophosphide anion 1ΣC∞v
474 SiP+ Silicon monophosphide cation 3ΣC∞v
475 SiP+ Silicon monophosphide cation 1ΣC∞v
476 N2 Nitrogen diatomic 1ΣgD∞h
477 N2 Nitrogen diatomic   
478 N2- nitrogen diatomic anion 2ΠgD∞h
479 N2+ diatomic nitrogen cation 2ΣgD∞h
480 PN Phosphorus mononitride 1ΣC∞v
481 PN- phosphorus nitride anion 2ΠC∞v
482 PN+ phosphorus nitride cation 2ΠC∞v
483 P2 Phosphorus diatomic 1ΣgD∞h
484 P2- phosphorus diatomic anion 2ΠgD∞h
485 P2+ phosphorus diatomic cation 2ΠUD∞h
486 AsN Arsenic mononitride 1ΣC∞v
487 AsP Arsenic monophosphide 1ΣC∞v
488 As2 Arsenic diatomic 1ΣgD∞h
489 HNB hydrogen nitrogen boron 2ΣC∞v
490 HNC hydrogen isocyanide 1ΣC∞v
491 HCN Hydrogen cyanide 1ΣC∞v
492 HCN- Hydrogen cyanide anion 2A'Cs
493 HCN+ hydrogen cyanide cation 2ΠC∞v
494 HNC+ hydrogen isocyanide cation   
495 HCP Phosphaethyne 1ΣC∞v
496 HCP+ Phosphaethyne cation   
497 NNH Dinitrogen monohydride 2A'Cs
498 NNH+ Dinitrogen monohydride cation 1ΣC∞v
499 HPO Hydrogen phosphorus oxide 1A'Cs
500 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
501 LiNH2 lithium amide   
502 HBNH Boranimine 1ΣC∞v
503 CNH2 Aminomethylidyne radical 2B2C2v
504 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
505 H2CN Dihydrogen cyanide radical 2B2C2v
506 H2CN+ hydrocyanonium cation 1A1C2v
507 HCNH methyleneazane 2A'CS cis
508 HCNH methyleneazane 2A'CS trans
509 HCNH+ N-protonated HCN 1ΣC∞v
510 H2NN Isodiazene   
511 N2H2 (E)-diazene 1AgC2h
512 N2H2 (Z)-Diazene 1A1C2v
513 N2H2+ trans-diazene cation 2AGC2h
514 CH2NH Methanimine 1A'Cs
515 CH2NH+ Methanimine cation   
516 CHNH2 aminomethylene   
517 CHNH2+ Aminocarbene cation   
518 CH2PH Phosphaethene 1A'Cs
519 BH2NH2 Boranamine   
520 CH2NH2+ methyleneamine cation 1A1C2v
521 N2H4 Hydrazine 1AC2
522 N2H4+ hydrazine cation 2AGC2h
523 P2H4 Diphosphine 1AC2
524 CH3NH2 methyl amine 1A'Cs
525 CH3NH2+ methyl amine cation 2A'Cs
526 CH3PH2 Methyl phosphine 1A'Cs
527 SiH3NH2 Silane, amino   
528 N2H5+ protonated hydrazine 1A'Cs
529 BH3PH3 borane phosphine   
530 BH3NH3 borane ammonia 1A1C3v
531 CH3NH3 methyl ammonium radical 2A1C3v
532 CH3NH3+ protonated methylamine 1A1C3v
533 CH3PH3+ methyl phosphine, protonated 1A1C3v
534 NH3NH3 Ammonia Dimer 1AgC2h
535 NH3NH3 Ammonia Dimer 1A'Cs
536 N2H7+ ammonia ammonium dimer   
537 LiO lithium oxide 2ΣC∞v
538 LiO- lithium oxide anion 1ΣC∞v
539 LiO- lithium oxide anion 3ΣC∞v
540 LiO+ lithium oxide cation 3ΣC∞v
541 LiO+ lithium oxide cation 1ΣC∞v
542 LiS Lithium monosulfide 2ΠC∞v
543 LiS+ Lithium sulfide cation 3ΣC∞v
544 NaO sodium monoxide 2ΣC∞v
545 NaO- sodium oxide anion 1ΣC∞v
546 KO Potassium monoxide 2ΣC∞v
547 KO+ Potassium monoxide cation 3ΣC∞v
548 NaS Sodium sulfide 2ΠC∞v
549 CuO Copper Monoxide 2ΠC∞v
550 LiSe Lithium monoselenide   
551 BeO beryllium oxide 1ΣC∞v
552 BeO- Beryllium monoxide anion 2ΣC∞v
553 BeO+ Beryllium monoxide cation 2ΠC∞v
554 BeS beryllium sulfide 1ΣC∞v
555 MgO magnesium oxide 1Σ+C∞v
556 MgO- magnesium oxide anion 2ΣC∞v
557 MgO+ magnesium oxide cation 2ΠC∞v
558 CaO Calcium monoxide 1ΣC∞v
559 MgS magnesium sulfide 1ΣC∞v
560 MgS- magnesium sulfide anion 2ΣC∞v
561 MgS+ magnesium sulfide cation 2ΠC∞v
562 CaS Calcium sulfide 1ΣC∞v
563 ZnO zinc monoxide 1ΣC∞v
564 ZnS Zinc sulfide 1Σ+C∞v
565 BeS- Beryllium monosulfide anion 2ΣC∞v
566 BeS+ Beryllium monosulfide cation 2ΠC∞v
567 BO boron monoxide 2ΣC∞v
568 BO- boron monoxide anion 1ΣC∞v
569 AlO Aluminum monoxide 2ΣC∞v
570 AlO- Aluminum monoxide anion 1ΣC∞v
571 AlO+ aluminum monoxide cation 1ΣC∞v
572 BS boron sulfide 2ΣC∞v
573 BS- boron monosulfide anion 1ΣC∞v
574 BS+ boron monosulfide cation 1ΣC∞v
575 AlS Aluminum sulfide 2ΣC∞v
576 AlS- aluminum monosulfide anion 1ΣC∞v
577 AlS+ aluminum monosulfide cation 1ΣC∞v
578 ScO Scandium monoxide 2ΣC∞v
579 GaO Gallium monoxide 2ΣC∞v
580 GaS Gallium monosulfide   
581 BO+ boron monoxide cation 1ΣC∞v
582 CO Carbon monoxide 1ΣC∞v
583 CO Carbon monoxide 3ΠC∞v
584 CO- carbon monoxide anion 2ΠC∞v
585 CO+ carbon monoxide cation 2ΣC∞v
586 CS carbon monosulfide 1ΣC∞v
587 CS- carbon monosulfide anion 2ΠC∞v
588 CS+ carbon monosulfide cation 2ΣC∞v
589 SiO Silicon monoxide 1ΣC∞v
590 SiO- silicon monoxide anion 2ΠC∞v
591 SiO+ silicon monoxide cation 2ΣC∞v
592 SiS silicon monosulfide 1ΣC∞v
593 SiS- silicon monosulfide anion 2ΠC∞v
594 SiS+ silicon monosulfide cation 2ΣC∞v
595 TiO Titanium monoxide 3ΔC∞v
596 CSe Carbon monoselenide 1ΣC∞v
597 CSe- Carbon monoselenide anion 2ΠC∞v
598 CSe+ Carbon monoselenide cation 2ΣC∞v
599 GeO Germanium monoxide 1ΣC∞v
600 GeO+ Germanium monoxide cation 2ΣC∞v
601 GeS Germanium monosulfide 1ΣC∞v
602 SiSe Silicon Monoselenide   
603 SiSe+ Silicon Monoselenide cation   
604 GeSe Germanium monoselenide   
605 NO Nitric oxide 2ΠC∞v
606 NO- nitric oxide anion 3ΣC∞v
607 NO- nitric oxide anion 1ΔC∞v
608 NO+ nitric oxide cation 1ΣC∞v
609 NS Mononitrogen monosulfide 2ΠC∞v
610 NS- nitrogen sulfide anion 3ΣC∞v
611 NS- nitrogen sulfide anion 1ΣC∞v
612 NS+ nitrogen sulfide cation 1ΣC∞v
613 PO Phosphorus monoxide 2ΠC∞v
614 PO- phosphorus monoxide anion 3ΣC∞v
615 PO+ phosphorus monoxide cation 1ΣC∞v
616 PS phosphorus sulfide 2ΣC∞v
617 PS- phosphorus monosulfide anion 3ΣC∞v
618 PS- phosphorus monosulfide anion 1ΣC∞v
619 PS+ phosphorus monosulfide cation 1ΣC∞v
620 VO Vanadium monoxide 4Σ- 
621 AsO Arsenic monoxide 2ΠC∞v
622 NSe Nitrogen monoselenide 2ΠC∞v
623 AsS Arsenic monosulfide 2ΠC∞v
624 PSe Phosphorus monoselenide 2ΠC∞v
625 AsSe Arsenic monoselenide 2ΠC∞v
626 O2 Oxygen diatomic 3ΣgD∞h
627 O2 Oxygen diatomic 1ΔgD∞h
628 O2- oxygen diatomic anion 2ΠD∞h
629 O2-- dioxygen dianion   
630 O2+ diatomic oxygen cation 2ΠgD∞h
631 SO Sulfur monoxide 3ΣC∞v
632 SO Sulfur monoxide 1ΣC∞v
633 SO- sulfur monoxide anion 2ΠC∞v
634 SO+ sulfur monoxide cation 2ΠC∞v
635 S2 Sulfur diatomic 3ΣgD∞h
636 S2 Sulfur diatomic 1ΣD∞h
637 S2- sulfur diatomic anion 2ΠD∞h
638 S2+ sulfur diatomic cation 2ΠD∞h
639 SeO Selenium monoxide 3ΣC∞v
640 SeO Selenium monoxide 1?C∞v
641 SeO- selenium monoxide anion 2ΠC∞v
642 SeO+ selenium monoxide cation 2ΠC∞v
643 SeS Selenium monosulfide 3ΣC∞v
644 SeS- selenium monosulfide anion 2ΠC∞v
645 SeS+ selenium monosulfide cation 2ΠC∞v
646 TeO Tellurium monoxide   
647 Se2 Selenium diatomic 3ΣgD∞h
648 Se2 Selenium diatomic 1Σg+D∞h
649 Se2- selenium diatomic anion 2ΠD∞h
650 Se2+ selenium diatomic cation 2ΠgD∞h
651 Te2 Tellurium diatomic   
652 LiOH lithium hydroxide 1ΣC∞v
653 NaOH sodium hydroxide 1ΣC∞v
654 KOH Potassium hydroxide 1ΣC∞v
655 BeOH beryllium monohydroxide 2A'Cs
656 BeOH beryllium monohydroxide 2ΣC∞v
657 MgOH magnesium hydroxide 2A'Cs
658 CaOH Calcium monohydroxide 2Σ+C∞v
659 HBO Boron hydride oxide 1ΣC∞v
660 HBS hydrogen boron sulfide 1ΣC∞v
661 COH Hydroxymethylidyne   
662 COH+ Carbon Monoxide, protonated 1ΣC∞v
663 HCO Formyl radical 2A'Cs
664 HCO- formyl anion 1A'Cs
665 HCO+ Formyl cation 1ΣC∞v
666 HCS Thioformyl radical 2A'Cs
667 HCS- Thioformyl anion 1A'Cs
668 HCS+ Thioformyl cation 1ΣC∞v
669 HNO Nitrosyl hydride 1A'Cs
670 HNO- Nitrosyl hydride anion 2A"Cs
671 HNO+ Nitrosyl hydride cation 2A'Cs
672 NOH Hydroxyimidogen 3A"Cs
673 NOH+ O-protonated nitric oxide 2A'Cs
674 HNS Sulfur imide 1A'Cs
675 HNS- Sulfur imide anion 2ACs
676 HO2 Hydroperoxy radical 2A"Cs
677 HO2- Hydroperoxy anion 1A'Cs
678 HO2+ Hydroperoxy cation 3A"Cs
679 HO2+ Hydroperoxy cation 1A'Cs
680 HSO+ Sulfur Monoxide, S-protonated   
681 SOH Sulfur Hydroxide   
682 SOH+ Sulfur Monoxide, protonated   
683 HS2 Thiosulfeno radical 2A"Cs
684 H2CO Formaldehyde 1A1C2v
685 H2CO- formaldehyde anion 2A'Cs
686 H2CO- formaldehyde anion   
687 H2CO+ formaldehyde cation 2B2C2v
688 HOCH hydroxycarbene 1A'CS trans
689 HOCH hydroxycarbene 1A'CS cis
690 H2CS Thioformaldehyde 1A1C2v
691 H2CS- thioformaldehyde anion   
692 H2CS- thioformaldehyde anion   
693 H2CS+ thioformaldehyde cation 2B2C2v
694 H2CSe Selenoformaldehyde   
695 H2NO nitroxide 2B1C2v
696 H2NO nitroxide 2A'Cs
697 H2O2 Hydrogen peroxide 1AC2
698 H2O2 Hydrogen peroxide 1AgC2h
699 H2O2+ Hydrogen peroxide cation 2BgC2h
700 H2O2+ Hydrogen peroxide cation 2A1C2v
701 H2OO water oxide   
702 HOSH hydrogen thioperoxide   
703 H2S2 Disulfane 1AC2
704 H2S2+ hydrogen disulfide cation 2BgC2h
705 H2Se2 hydrogen diselenide   
706 CH2OH Hydroxymethyl radical 2AC1
707 CH2OH+ hydroxymethyl cation 1A'Cs
708 CH3O Methoxy radical 2A'C1
709 CH3O- methoxy anion 1A1C3v
710 CH3O+ Methoxy cation 3A1C3v
711 CH3S thiomethoxy 2A'C3v
712 H2CSH+ Thioformaldehyde, protonated 1A'Cs
713 NH2OH hydroxylamine 1A'Cs
714 NH2OH+ Hydroxylamine cation   
715 NH3O Ammonia Oxide 1A1C3v
716 H2POH Phosphinous acid 1A1'CS trans
717 H2POH Phosphinous acid 1A1'CS cis
718 H3PO Phosphine oxide 1A1C3v
719 NH2SH Thiohydroxylamine   
720 NH2SH Thiohydroxylamine   
721 NH3S sulfidoazane   
722 H3O2+ hydrogen peroxide, protonated 1A'Cs
723 CH3OH Methyl alcohol 1A'Cs
724 CH3OH- Methyl alcohol anion 2A'Cs
725 CH3OH- Methyl alcohol anion 2A'CS eclipsed
726 CH3OH+ Methyl alcohol cation 2A"Cs
727 CH3OH+ Methyl alcohol cation 2AC1
728 CH3SH Methanethiol 1A'Cs
729 CH3SH+ Methanethiol cation 2A"Cs
730 SiH3OH silanol   
731 CH3SeH Methane selenol 1A'Cs
732 NH2OH2+ protonated hydroxylamine   
733 NH3OH+ N-protonated hydroxylamine   
734 H2OH2O water dimer 1A'Cs
735 CH3OH2+ Methanol, protonated 1A'Cs
736 CH3SH2+ protonated methylsulfide 1A'Cs
737 H2ONH3 Water Ammonia Dimer 1A'C1
738 H5O2+ Dihydroxonium ion 1AC2
739 LiF lithium fluoride 1ΣC∞v
740 LiCl lithium chloride 1ΣC∞v
741 LiCl- lithium chloride anion 2ΣC∞v
742 LiCl+ lithium chloride cation 2ΠC∞v
743 NaF sodium fluoride 1ΣC∞v
744 NaF- sodium fluoride anion 2ΣC∞v
745 NaF+ sodium fluoride cation 2ΣC∞v
746 NaCl Sodium Chloride 1ΣC∞v
747 NaCl- sodium chloride anion 2ΣC∞v
748 NaCl+ sodium chloride cation 2ΠC∞v
749 CuF Copper monofluoride 1ΣC∞v
750 LiBr Lithium Bromide 1ΣC∞v
751 LiBr- lithium bromide anion 2ΣC∞v
752 LiBr+ lithium bromide cation 2ΠC∞v
753 CuCl Copper monochloride 1ΣC∞v
754 NaBr Sodium Bromide 1ΣC∞v
755 NaBr- sodium bromide anion 2ΣC∞v
756 NaBr+ sodium bromide cation 2ΠC∞v
757 LiI Lithium Iodide   
758 NaI Sodium Iodide   
759 LiF- lithium fluoride anion 2ΣC∞v
760 LiF+ lithium fluoride cation 2ΠC∞v
761 BeF Beryllium monofluoride 2ΣC∞v
762 BeF- Beryllium monofluoride anion 1ΣC∞v
763 BeF+ Beryllium monofluoride cation 1ΣC∞v
764 BeCl beryllium monochloride 2ΣC∞v
765 MgF Magnesium monofluoride 2ΣC∞v
766 MgF- magnesium fluoride anion 1ΣC∞v
767 MgF+ magnesium fluoride cation 1ΣC∞v
768 CaF Calcium monofluoride 2ΣC∞v
769 MgCl magnesium monochloride 2ΣC∞v
770 MgCl- magnesium monochloride anion 1ΣC∞v
771 MgCl+ magnesium monochloride cation 1ΣC∞v
772 CaCl calcium monochloride 2ΣC∞v
773 TiCl Titanium Monochloride 4ΣC∞v
774 ZnF Zinc monofluoride 2ΣC∞v
775 ZnCl Zinc monochloride 2ΣC∞v
776 CaBr Calcium monobromide   
777 BeCl- beryllium monochloride anion 1ΣC∞v
778 BeCl+ beryllium monochloride cation 1ΣC∞v
779 BF Boron monofluoride 1ΣC∞v
780 BF- Boron monofluoride anion 2ΠC∞v
781 BF+ Boron monofluoride cation 2ΣC∞v
782 AlF Aluminum monofluoride 1Σ+C∞v
783 AlF- Aluminum monofluoride anion 2ΠC∞v
784 AlF+ Aluminum monofluoride cation 2ΣC∞v
785 BCl boron monochloride 1ΣC∞v
786 BCl- boron monochloride anion 2ΠC∞v
787 BCl+ boron monochloride cation 2ΣC∞v
788 AlCl Aluminum monochloride 1ΣC∞v
789 AlCl- aluminum monochloride anion 2ΠC∞v
790 AlCl+ aluminum monochloride cation 2ΣC∞v
791 ScF Scandium monofluoride 1ΣC∞v
792 BBr Boron monobromide 1ΣC∞v
793 GaF Gallium monofluoride 1ΣC∞v
794 GaF+ Gallium monofluoride cation 2ΣC∞v
795 AlBr Aluminum monobromide   
796 GaCl Gallium monochloride 1ΣGC∞v
797 GaCl+ Gallium monochloride cation 2ΣC∞v
798 AlI Aluminum monoiodide   
799 GaBr Gallium monobromide   
800 CF Fluoromethylidyne 2ΠC∞v
801 CF- carbon monofluoride anion 3ΣC∞v
802 CF- carbon monofluoride anion 1ΣC∞v
803 CF+ carbon monofluoride cation 1ΣC∞v
804 CCl carbon monochloride 2ΠC∞v
805 CCl- carbon monochloride anion 3ΣC∞v
806 CCl+ carbon monochloride cation 1ΣC∞v
807 SiF silicon monofluoride 2ΠC∞v
808 SiF- silicon monofluoride anion 3ΣC∞v
809 SiF+ silicon monofluoride cation 1ΣC∞v
810 SiCl Clorosilylidyne 2ΠC∞v
811 SiCl- silicon monochloride anion 3ΣC∞v
812 SiCl+ silicon monochloride cation 1ΣC∞v
813 CBr Carbon monobromide 2ΠC∞v
814 GeF Germanium monofluoride 2ΠC∞v
815 GeF+ Germanium monofluoride cation 1ΣC∞v
816 GeCl Germanium monochloride 2ΠC∞v
817 GeCl+ Germanium monochloride cation   
818 SiBr Silicon monobromide 2ΠC∞v
819 SiBr+ Silicon monobromide cation   
820 NF nitrogen fluoride 3ΣC∞v
821 NF nitrogen fluoride 1ΣC∞v
822 NF- nitrogen monofluorine anion 2ΠC∞v
823 NF+ nitrogen monofluoirde cation 2ΠC∞v
824 NCl nitrogen monochloride 3ΣC∞v
825 NCl nitrogen monochloride 1ΣC∞v
826 NCl- nitrogen monochloride anion 2ΠC∞v
827 NCl+ nitrogen monochloride cation 2ΠC∞v
828 PF phosphorus monofluoride 3ΣC∞v
829 PF phosphorus monofluoride 1ΔC∞v
830 PF- phosphorus monofluoride anion 2ΠC∞v
831 PF+ phosphorus monofluoride cation 2ΠC∞v
832 PCl phosphorus chloride 3ΣC∞v
833 PCl phosphorus chloride 1ΣC∞v
834 PCl- phosphorus monochloride anion 2ΠC∞v
835 PCl+ phosphorus monochloride cation 2ΠC∞v
836 AsF Arsenic monofluoride 3ΣC∞v
837 AsF Arsenic monofluoride 1ΔC∞v
838 NBr nitrogen monobromide 3Σ-C∞v
839 AsCl Arsenic monochloride 3ΣC∞v
840 PBr Phosphorus monobromide   
841 FO Oxygen monofluoride 2ΠC∞v
842 FO- flourine oxide anion 1ΣC∞v
843 FO+ fluorine monoxide cation 3ΣC∞v
844 ClO Monochlorine monoxide 2ΠC∞v
845 ClO- chlorine monoxide anion 1ΣC∞v
846 ClO+ chlorine monoxide cation 3ΣC∞v
847 ClO+ chlorine monoxide cation 1ΣC∞v
848 SF Monosulfur monofluoride 2ΠC∞v
849 SF- sulfur monofluoride anion 1ΣC∞v
850 SF+ sulfur monofluoride cation 3ΣC∞v
851 SF+ sulfur monofluoride cation 1ΣC∞v
852 SCl sulfur monochloride 2ΠC∞v
853 SCl- sulfur monochloride anion 1ΣC∞v
854 SCl+ sulfur monochloride cation 3ΣgC∞v
855 SCl+ sulfur monochloride cation 1ΣC∞v
856 BrO Bromine monoxide 2ΠC∞v
857 BrO- Bromine monoxide anion 1ΣC∞v
858 BrO+ Bromine monoxide cation   
859 SeF Selenium monofluoride 2ΠC∞v
860 SBr Sulfur monobromide radical   
861 SBr+ Sulfur monobromide cation   
862 SeCl Selenium monochloride 2ΠC∞v
863 IO Iodine monoxide   
864 SeBr Selenium monobromide   
865 BrCl Bromine monochloride 1ΣC∞v
866 F2 Fluorine diatomic 1ΣgD∞h
867 F2- flourine diatomic anion 2ΣuD∞h
868 F2+ flourine diatomic cation 2ΠgD∞h
869 ClF Chlorine monofluoride 1Σ+C∞v
870 ClF- clorine monofluoride anion 2ΣC∞v
871 ClF+ clorine monofluoride cation 2ΠC∞v
872 Cl2 Chlorine diatomic 1ΣgD∞h
873 Cl2- chlorine diatomic anion 2ΣuD∞h
874 Cl2+ chlorine diatomic cation 2ΠgD∞h
875 BrF Bromine monofluoride 1ΣC∞v
876 BrF- bromine fluoride anion 2ΣC∞v
877 BrF+ bromine fluoride cation 2ΠC∞v
878 BrCl- bromine chloride anion 2ΣC∞v
879 BrCl+ bromine chloride cation 2ΠC∞v
880 Br2 Bromine diatomic 1ΣgD∞h
881 Br2- bromine diatomic anion 2ΣuD∞h
882 Br2+ bromine diatomic cation 2ΠgD∞h
883 I2+ Iodine diatomic cation 2ΠgD∞v
884 HCF Fluoromethylene 1A'Cs
885 HCF Fluoromethylene 3A"Cs
886 HCCl Chloromethylene 1A'Cs
887 HCCl Chloromethylene 3A"Cs
888 HSiF fluorosilylene   
889 HSiCl Chlorosilylene   
890 HSiBr monobromosilylene   
891 CHBr bromomethylene 1A'Cs
892 CHBr bromomethylene 3A"Cs
893 HOF Hypofluorous acid 1A'Cs
894 DOCl Hypochlorous acid-d 1A'Cs
895 HOCl hypochlorous acid 1A'Cs
896 HOCl+ hypochlorous acid cation   
897 HOBr Hypobromous acid 1A'Cs
898 HOBr+ Hypobromous acid cation 2A"Cs
899 HOI Hypoiodous acid   
900 F2H+ Fluorine, protonated 1A'Cs
901 FHF- Hydrogen difluoride anion 1ΣgD∞h
902 ClFH+ Chlorine fluoride, F-protonated   
903 FClH+ Chlorine fluoride, Cl-protonated   
904 Cl2H+ Chlorine, protonated 1A'Cs
905 CH2Br bromomethyl radical 2A'Cs
906 CH2Br bromomethyl radical   
907 CH2F fluoromethyl radical 2ACs
908 CH2F+ fluoromethyl cation   
909 CH2Cl+ chloromethyl cation   
910 CH2Cl chloromethyl radical 2A'Cs
911 CH2Cl chloromethyl radical 2B1C2v
912 NH2F monofluoroamine 1A'Cs
913 NH2Cl chloramine 1A'Cs
914 H2F2 Hydrogen fluoride dimer 1AgCs
915 CH3F+ methyl fluoride cation   
916 CD3F methylfluoride-d3 1A1C3v
917 CH3F Methyl fluoride 1A1C3v
918 CD3Cl methyl chloride d3 1A1C3v
919 CH3Cl Methyl chloride 1A1C3v
920 CH3Cl+ Methyl chloride cation   
921 SiH3F monofluorosilane 1A1C3v
922 SiH3Cl chlorosilane 1A1C1
923 CH3Br methyl bromide 1A1C3v
924 GeH3F monofluorogermane   
925 GeH3Cl monochlorogermane   
926 SiH3Br bromosilane 1A1C3v
927 SiH3I Silyl Iodide   
928 NH3Cl+ protonated monochloroammonia   
929 CH3ClH+ methyl chloride, protonated   
930 NH4Cl Ammonium chloride   
931 LiNe+ Lithium Neon cation   
932 Ne2 Neon diatomic 1ΣgD∞h
933 Ne2+ Neon diatomic cation 2ΣuD∞h
934 Ar2 Argon diatomic 1SgD∞h
935 Ar2+ Argon diatomic cation 2ΣuD∞h
936 Li3 Lithium trimer 2B2C2v
937 Li3+ Lithium trimer cation 1A1'D3h
938 C3 carbon trimer 1ΣgD∞h
939 C3 carbon trimer 1A1C2v
940 C3+ carbon trimer cation 2ΣuD∞h
941 SiC2 Silicon dicarbide   
942 C3H3 cyclopropenyl radical 2A'Cs
943 C3H3 Propargyl radical 2B1Cs
944 C3H3- Propargyl anion 1A'Cs
945 C3H3+ cyclopropenyl cation 1A1D3h
946 C3H3+ Propargyl cation 1A1C2v
947 C3H4 cyclopropene 1A1C2v
948 CH2CCH2 allene 1A1D2d
949 CH3CCH propyne 1A'C3v
950 C3H5 Allyl radical 2A2C2v
951 C3H5+ Allyl cation 1A1C2v
952 CH3CHCH 1-propenyl radical 2A'Cs
953 C3H6 Cyclopropane 1A1'D3h
954 CH2CHCH3 Propene 1A'Cs
955 C3H7 n-Propyl radical 2A"C1
956 C3H7+ cyclopropane, protonated   
957 CH3CHCH3 Isopropyl radical 2AC2
958 CH3CHCH3+ Isopropyl cation 1AC2
959 C3H8 Propane 1A1C2v
960 SiH2(CH3)2 dimethylsilane 1A1C2v
961 Si3H8 trisilane   
962 LiCN lithium cyanide 1ΣC*V LiCN
963 LiCN lithium cyanide 1A'Cs
964 LiCN lithium cyanide 1ΣC*V LiNC
965 NaCN Sodium Cyanide 1ΣC∞v
966 NaCN Sodium Cyanide 1ACs
967 NaCN Sodium Cyanide 1ΣC∞v
968 KCN Potassium cyanide 1ΣC∞v
969 KCN Potassium cyanide 1ΣC∞v
970 KCN Potassium cyanide 1A'Cs
971 ZnCN Zinc monocyanide 2ΣC∞v
972 ZnNC Zinc isocyanide 2ΣC∞v
973 AlCN Aluminum monocyanide   
974 AlNC Aluminum isocyanide   
975 CN2 3H-Diazirin-3-ylidene 1A1C2v
976 CNN Diazocarbene   
977 NCN Cyanoimidogen 3ΣgD∞h
978 NCN Cyanoimidogen 1ΣgD∞h
979 N3 azide radical 2ΠgD∞h
980 N3- azide anion 1ΣGD∞h
981 N3+ azide cation 3ΣgD∞h
982 N3+ azide cation 3ΣC∞v
983 HCCN cyanomethylene 3A"Cs
984 HCCN cyanomethylene 3ΣC∞v
985 HCCN cyanomethylene   
986 HN3 hydrogen azide 1A'Cs
987 HN3+ Hydrazoic acid cation   
988 HNCNH diiminomethane 1AC2
989 CH2N2 diazirine 1A1C2v
990 CH2NN diazomethane 1A1C2v
991 NH2CN cyanamide 1A'Cs
992 NH2CN cyanamide 1A1C2v
993 HNNNH+ 1,2-Triazadienium   
994 NH2NN+ hydrazoic acid, protonated   
995 CH3CN Acetonitrile 1A1C3v
996 CH3CN- acetonitrile anion 2EC3v
997 CH3CN- acetonitrile anion 2A'Cs
998 CH3CN+ Acetonitrile cation 2EC3v
999 CH3CN+ Acetonitrile cation 2A"Cs
1000 CH3NC methyl isocyanide 1A1C3v
1001 CHNCH2 2H-Azirine   
1002 CHNHCH 1H-Azirine   
1003 H2CCNH Ethenimine   
1004 H2CNCH methyleneaminomethylene   
1005 HCCNH2 Ethynamine   
1006 HCNCH2+ 2H-Azirine cation   
1007 HNCNH2+ diiminomethane, protonated 1A'Cs
1008 NCNH3+ Cyanamide, protonated 1A1C3v
1009 NH2CNH+ cyanamide, cn protonated   
1010 NH3CN+ cyanamide, amine protonated   
1011 CH2CHNH vinylazine 2A"CS cis
1012 CH2CHNH vinylazine 2A"CS trans
1013 CH3CHN methylmethaniminyl radical 2A'Cs
1014 NHCHNH2 aminomethanimine 1AC1
1015 C2H5N Aziridine 1A'C1
1016 CH2CHNH2 aminoethene 1AC1
1017 CH2NCH3 N-methylmethanimine 1A'Cs
1018 CH3CHNH ethanimine 1A'CS NH up
1019 CH3CHNH ethanimine 1A'CS NH down
1020 C2H5NH+ Protonated Aziridine 1A1C2v
1021 C2H6N+ aziridine, protonated 1A1C2v
1022 NH2CH2NH2 diaminomethane 1A1C2v
1023 CH3CH2NH2 Ethylamine 1A'Cs
1024 CH3CH2NH2 Ethylamine   
1025 CH3NHCH3 Dimethylamine 1A'Cs
1026 CH3PHCH3 dimethylphosphine 1A'Cs
1027 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1028 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1029 Li2O dilithium oxide 1ΣgD∞h
1030 Li2O+ dilithium oxide cation 2ΠD∞h
1031 Li2S dilithium sulfide 1ΣGD∞h
1032 Li2S dilithium sulfide 1A1C2v
1033 Na2O disodium monoxide 1ΣgLinear
1034 Na2O disodium monoxide 1A1C2v
1035 Na2S Sodium sulfide   
1036 Na2S Sodium sulfide   
1037 LiO2 Lithium dioxide   
1038 NaO2 Sodium superoxide   
1039 CCO Dicarbon monoxide 3ΣC∞v
1040 CCO Dicarbon monoxide 1ΠC∞v
1041 CNO- fulminate 1ΣC∞v
1042 NCO isocyanato radical 2ΠC∞v
1043 NCO- cyanate 1ΣC∞v
1044 SCN thiocyanato radical 2ΠC∞v
1045 SCN- thiocyanide anion 1ΣC∞v
1046 BO2 Boron dioxide 2A'D∞h
1047 BO2- Boron dioxide anion 1ΣgD∞h
1048 BO2+ Boron dioxide cation 3ΣgD∞h
1049 N2O Nitrous oxide 1ΣC∞v
1050 N2O- Nitrous oxide anion 2A'Cs
1051 N2O+ Nitrous oxide cation 2ΠC∞v
1052 NNS Nitrogen sulfide 1ΣC∞v
1053 PPO Phosphorus oxide phosphide 1ΣC∞v
1054 CO2 Carbon dioxide 1ΣgD∞h
1055 CO2- Carbon dioxide anion 2A1C2v
1056 CO2+ Carbon dioxide cation 2ΠgD∞h
1057 CO2+ Carbon dioxide cation 2ΠC∞v
1058 OCS Carbonyl sulfide 1ΣC∞v
1059 OCS+ Carbonyl sulfide cation 2ΠC∞v
1060 SiO2 silicon dioxide 1ΣgD∞h
1061 CS2 Carbon disulfide 1ΣgD∞h
1062 CS2- Carbon disulfide anion 2A1C2v
1063 CS2+ Carbon disulfide cation 2ΠD∞h
1064 TiO2 Titanium dioxide 1A1C2v
1065 SiS2 Silicon disulfide 1ΣGD∞h
1066 GeO2 Germanium dioxide 1ΣgD∞h
1067 OCSe Carbonyl selenide 1ΣC∞v
1068 SCSe Carbon sulfide selenide   
1069 GeS2 Germanium disulfide 1ΣGD∞h
1070 CSe2 Carbon diselenide 1A1D∞h
1071 SCTe Carbon sulfide Telluride   
1072 NO2 Nitrogen dioxide 2A1C2v
1073 NO2- Nitrogen dioxide anion 1A1C2v
1074 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1075 NSO sulfinyl amidogen   
1076 PO2 Phosphorus dioxide 2A1C2v
1077 PO2- Phosphorus dioxide anion 1A1C2v
1078 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1079 SNO Nitrogen oxide sulfide   
1080 AsO2 Aresenic dioxide 2A1C2v
1081 O3 Ozone 1A1Cs
1082 O3- Ozone anion 2B1C2v
1083 O3+ Ozone cation 2A1C2v
1084 SO2 Sulfur dioxide 1A1C2v
1085 SO2- Sulfur dioxide anion 2B1C2v
1086 SO2+ Sulfur dioxide cation 2A1C2v
1087 SSO Disulfur monoxide 1A'Cs
1088 S3 Sulfur trimer 1A1C2v
1089 S3 Sulfur trimer   
1090 S3- Sulfur trimer anion 2B1C2v
1091 S3+ Sulfur trimer cation 2B2C2v
1092 SeO2 Selenium dioxide 1A1C2v
1093 SeO2+ Selenium dioxide cation 2A1C2v
1094 TeO2 Tellurium Dioxide   
1095 HCCO ketenyl radical 2ΠC∞v
1096 HCCO ketenyl radical 2A"Cs
1097 HCNO fulminic acid 1ΣC∞v
1098 HCNO fulminic acid 1A'Cs
1099 HNCO Isocyanic acid 1A'Cs
1100 HOCN cyanic acid 1A'Cs
1101 HNCS Isothiocyanic acid   
1102 HSCN thiocyanic acid 1A'Cs
1103 HCO2- formate anion 1A1C2v
1104 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1105 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1106 HCOO formate neutral radical 2A'Cs
1107 HOCO Hydrocarboxyl radical 1A'cis
1108 HOCO Hydrocarboxyl radical 1A'trans
1109 HOCO+ Hydrocarboxyl cation 1A'Cs
1110 HNO2 Nitrous acid 1A'Cs
1111 HNO2+ nitrous acid cation 2A'Cs
1112 O3H+ protonated ozone 1A'Cs
1113 O3H+ protonated ozone   
1114 SO2H+ protonated sulfur dioxide 1A'Cs
1115 C2H2O Oxirene 1A1C2v
1116 CH2CO Ketene 1A1C2v
1117 CH2CO+ Ketene cation 2B1C2v
1118 HCCOH ethynol 1A'Cs
1119 CH2CS Thioketene   
1120 Be(OH)2 Beryllium hydroxide   
1121 Be(OH)2 Beryllium hydroxide   
1122 Be(OH)2 Beryllium hydroxide   
1123 Mg(OH)2 Magnesium dihydroxide 1AC2
1124 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1125 NH2NO Nitrosamide 1AC1
1126 CH2O2 Dioxirane 1A1C2v
1127 H2COO Dioxymethyl radical 2A'Cs
1128 H2COO+ dioxymethyl cation 2A'Cs
1129 HCOOH Formic acid 1A'Cs
1130 HCOOH Formic acid   
1131 H2O3 Hydrogen trioxide 1AC2
1132 HSSSH trisulfane 1AC2
1133 HSSSH trisulfane 1A'Cs
1134 NaOCH3 Sodium methoxide 1A1C3v
1135 CH2BOH hydroxy(methylene)borane 1A'Cs
1136 BH3CO Borane carbonyl 1A1C3v
1137 CH3BO Borane, methyloxo- 1A1C3v
1138 CH2CHO Vinyloxy radical 2A"Cs
1139 CH2COH+ ketene, protonated   
1140 CH3CO Acetyl radical 2A'Cs
1141 CH3CO+ acetyl cation 1A1C3v
1142 CH2NOH formaldoxime 1A'Cs
1143 CH3NO nitrosomethane 1A'Cs
1144 CHONH2 formamide 1A'Planar
1145 CHONH2 formamide 1ANon-Planar
1146 CNOH3 1,2-oxaziridine 1AC1
1147 HOCHNH hydroxymethylimine 1A'CS H all up
1148 HOCHNH hydroxymethylimine 1A'CS OH down
1149 HOCHNH hydroxymethylimine 1A'CS CH up
1150 CHSNH2 thioformamide   
1151 NHCHSH Methanimidothioic acid   
1152 CH2OOH CH2OOH radical 2AC1
1153 CH3OO methylperoxy radical 2A"Cs
1154 CH3OO- methylperoxy anion 1A'Cs
1155 CH3OO+ methylperoxy cation 1A'Cs
1156 C2H4O Ethylene oxide 1A1C2v
1157 C2H4O+ ethylene oxide cation   
1158 CH2CHOH ethenol 1A'Cs
1159 CH3CHO Acetaldehyde 1A'Cs
1160 CH3CHO+ acetaldehyde cation   
1161 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1162 C2H4S Thiirane 1A1C2v
1163 CH2CHSH Ethenethiol   
1164 CH3CHS Thioacetaldehyde 1A'C1
1165 H2CONH2+ protonated formamide 1A'Cs
1166 NH2CHOH+ Formamide, O-protonated   
1167 CH2(OH)2 methanediol 1AC2
1168 CH3OOH Methyl peroxide 1AC1
1169 CH3SSH Hydrogen methyl disulfide   
1170 HSCH2SH Methanedithiol   
1171 H2OH2CO water formaldehyde dimer 1AC1
1172 C2H4OH+ ethylene oxide, protonated 1A'Cs
1173 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1174 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1175 CH3CH2O Ethoxy radical 2A'Cs
1176 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1177 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1178 CH3OCH2 methoxymethyl radical 2AC1
1179 NH2CH2OH aminomethanol   
1180 CH3CH2OH Ethanol 1A'Cs
1181 CH3OCH3 Dimethyl ether 1A1C2v
1182 CH3CH2SH ethanethiol 1A'Cs
1183 CH3CH2SH ethanethiol 1AC1
1184 CH3SCH3 Dimethyl sulfide 1A1C2v
1185 CH3SCH3+ dimethyl sulfide cation   
1186 CH3SeCH3 dimethylselenide 1A1C2v
1187 CuF2 Copper difluoride 2ΠgD∞h
1188 CuF2 Copper difluoride   
1189 ZnF2 Zinc difluoride 1ΣGD∞h
1190 CNF iso cyanogen fluoride 1ΣC∞v
1191 FCN Cyanogen fluoride 1ΣC∞v
1192 ClCN chlorocyanogen 1ΣC∞v
1193 BrCN Cyanogen bromide 1ΣC∞v
1194 ICN Cyanogen iodide 1ΣC∞v
1195 FBO Boron monofluoride monoxide   
1196 BeF2 Beryllium fluoride 1ΣgD∞h
1197 MgF2 Magnesium fluoride 1ΣgD∞h
1198 BeCl2 Beryllium chloride 1ΣgD∞h
1199 MgCl2 Magnesium dichloride 1ΣgC2v
1200 CaCl2 Calcium Chloride 1ΣgD∞h
1201 BeBr2 Beryllium bromide   
1202 CaBr2 Calcium dibromide   
1203 CaF2 Calcium difluoride 1ΣgC2v
1204 FCO Carbonyl fluoride 2A'Cs
1205 FCO+ Carbonyl fluoride cation 1ΣC∞v
1206 ClCO carbonyl monochloride 2A'Cs
1207 BF2 Boron difluoride radical 2A1C2v
1208 FNO Nitrosyl fluoride 1A'Cs
1209 ClNO Nitrosyl chloride 1A'Cs
1210 FNS Thionitrosyl fluoride 1A'Cs
1211 FSN Thiazyl fluoride 1A'Cs
1212 OPCl Phosphorus oxychloride   
1213 BrNO Nitrosyl bromide 1A'Cs
1214 INO Nitrosyl iodide 1A'Cs
1215 CF2 Difluoromethylene 1A1D∞h
1216 CF2 Difluoromethylene 3B1C2v
1217 CF2- Difluoromethylene anion 2B1C2v
1218 CF2+ Difluoromethylene cation 2A1C2v
1219 CFCl chlorofluoromethylene 1A'Cs
1220 SiF2 Silicon difluoride 1A1C2v
1221 SiF2 Silicon difluoride 3B1C2v
1222 SiF2+ Silicon difluoride cation 2A1C2v
1223 CCl2 dichloromethylene 1A1C2v
1224 CCl2- dichloromethylene anion 2B1C2v
1225 CCl2+ dichloromethylene cation 2A1C2v
1226 SiCl2 Dichlorosilylene 1A1C2v
1227 GeF2 Germanium difluoride 1A1C2v
1228 GeCl2 Germanium dichloride 1A1C2v
1229 CBr2 dibromomethylene 1A1C2v
1230 CBr2 dibromomethylene 3B1C2v
1231 FOO Dioxygen monofluoride radical 2A"Cs
1232 FOO+ Fluorine dioxide cation   
1233 ClOO chloroperoxy radical 2A"Cs
1234 ClOO+ chloroperoxy cation 1A'Cs
1235 OClO Chlorine dioxide 2B1D∞h
1236 OClO- Chlorine dioxide anion 1A'Cs
1237 OClO+ Chlorine dioxide cation 1A1C2v
1238 ClSO Sulfur chloride oxide 2A"Cs
1239 ClS2 Sulfur chloride 2A"Cs
1240 BrOO Bromine dioxide   
1241 OBrO Bromine dioxide radical 2B1C2v
1242 NF2 Difluoroamino radical 2B1C2v
1243 NF2+ Difluoroamino cation 1A1C2v
1244 PF2 Phosphorus difluoride   
1245 PF2+ Phosphorus difluoride cation   
1246 FClO chlorosyl fluoride 1A'Cs
1247 F2O Difluorine monoxide 1A1C2v
1248 ClOF Chlorine hypofluorite 1A'Cs
1249 SF2 sulfur difluoride 1A1C2v
1250 SF2- sulfur difluoride anion 2A'Cs
1251 SF2- sulfur difluoride anion 2ΠD∞h
1252 SF2+ sulfur difluoride cation 2B1C2v
1253 Cl2O Dichlorine monoxide 1A1C2v
1254 SCl2 Sulfur dichloride 1A1C2v
1255 SeF2 Selenium difluoride   
1256 BrOCl Bromine hypochlorite 1A'Cs
1257 SeCl2 Selenium Dichloride   
1258 SBr2 Sulfur dibromide   
1259 SeBr2 Selenium dibromide   
1260 BrOBr Bromine oxide 1A1C2v
1261 F3- trifluoride anion 1ΣgD∞h
1262 F3- trifluoride anion 1ΣC∞v
1263 Cl3- trichloride anion 1ΣgD∞h
1264 Br3- tribromide anion   
1265 I3- triiodide   
1266 SFCl Sulfur chloride fluoride   
1267 HCCF Fluoroacetylene 1ΣC∞v
1268 HCCF+ fluoroacetylene cation 2ΠC∞v
1269 HCCCl Chloroacetylene 1ΣC∞v
1270 HCCBr bromoacetylene 1ΣC∞v
1271 HFCO formyl fluoride 1A'Cs
1272 HFCO+ formyl fluoride cation 2A'Cs
1273 COHCl Formyl chloride 1A'Cs
1274 COHBr Formyl bromide 1A'Cs
1275 BHF2 Difluoroborane 1A1C2v
1276 BHCl2 Borane, dichloro- 1A1C2v
1277 CHCl2 dichloromethyl radical 2B1C2v
1278 CHCl2 dichloromethyl radical 2A'Cs
1279 CHF2 difluoromethyl radical 2ACs
1280 CHF2+ difluoromethyl cation   
1281 CHFCl Chlorofluoromethyl radical   
1282 CHFCl+ Chlorofluoromethyl cation   
1283 CHCl2+ dichloromethyl cation   
1284 CHBr2 dibromomethyl radical   
1285 HOClO Chlorous acid 1AC1
1286 HOClO Chlorous acid 1A'Cs
1287 NHF2 difluoramine   
1288 NHCl2 dichloroamine   
1289 CH2F2 Methane, difluoro- 1A1C2v
1290 CH2FCl fluorochloromethane 1A'Cs
1291 SiH2F2 difluorosilane   
1292 CH2Cl2 Methylene chloride 1A1C2v
1293 CH2BrF Methane, bromofluoro- 1A'Cs
1294 CH2BrCl Methane, bromochloro- 1A'Cs
1295 CH2FI fluoroiodomethane   
1296 CH2Br2 dibromomethane 1A1C2v
1297 CH2ClI chloroiodomethane   
1298 CH2BrI bromoiodomethane   
1299 CH2I2 Diiodomethane   
1300 SiH2Cl2 dichlorosilane 1A1C2v
1301 CH3MgBr Methyl Magnesium Bromide   
1302 CH2CHF Ethene, fluoro- 1A'Cs
1303 C2H3Cl Ethene, chloro- 1A'Cs
1304 C2H3Br vinyl bromide 1A'Cs
1305 C2H3I Vinyl iodide   
1306 CH2FOH fluoromethanol   
1307 CH3OCl methyl hypochlorite 1A'Cs
1308 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1309 CHClCH3 1-chloroethyl radical 2AC1
1310 C2H5F fluoroethane 1A'Cs
1311 CH3CH2Cl Ethyl chloride 1A'Cs
1312 C2H5Br Ethyl bromide 1A'Cs
1313 C2H5I Ethyl iodide   
1314 KrF2 Krypton difluoride 1ΣGD∞h
1315 XeF2 Xenon difluoride   
1316 B4H10 Tetraborane(10) 1A1C2v
1317 C4 Carbon tetramer 3ΣgD∞h
1318 C4 Carbon tetramer   
1319 C4+ Carbon tetramer cation 2ΠgD∞h
1320 C4H2 Diacetylene 1ΣgD∞h
1321 C4H2+ diacetlyene cation 2ΠgD∞h
1322 C2H3CCH 1-Buten-3-yne 1A'C1
1323 C4H4 cyclobutadiene 1AgD2h
1324 C4H4 Tetrahedrane   
1325 H2CCCCH2 Butatriene 1AgD2h
1326 C4H6 1-Methylcyclopropene 1AC1
1327 C4H6 Cyclobutene 1A1C2v
1328 C4H6 Methylenecyclopropane 1A1C2v
1329 CH2CCHCH3 1,2-Butadiene 1A'C1
1330 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1331 CH2CHCHCH2 1,3-Butadiene 1AC2
1332 CH3CCCH3 2-Butyne 1A1'D3h
1333 CHCCH2CH3 1-Butyne 1A'Cs
1334 CH3CHCHCH2 methylallyl radical 2A"Cs
1335 C4H8 methylcyclopropane 1A'Cs
1336 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1337 CH2CHCH2CH3 1-Butene 1AC1
1338 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1339 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1340 Al(CH3)3 trimethyl aluminum 1A'C3h
1341 C(CH3)3 Tert-butyl radical 2A"C3v
1342 CH2CH(CH3)2 Isobutyl radical 2A'C1
1343 CH3CHCH2CH3 2-Butyl radical 1AC1
1344 CH3CH(CH3)CH3 Isobutane 1A1C3v
1345 CH3CH2CH2CH3 Butane 1AgAnti
1346 CH3CH2CH2CH3 Butane 1AGauche
1347 Li3N trilithium nitride 1A'D3h
1348 Li3N trilithium nitride 1A1C3v
1349 C2N2 Cyanogen 1ΣgD∞h
1350 C2N2+ Cyanogen cation 2ΠgD∞h
1351 P4 Phosphorus tetramer 1A1Td
1352 As4 Arsenic tetramer 1A1Td
1353 HCCCN Cyanoacetylene 1ΣC∞v
1354 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1355 H2CNCN cyanamide, methylene   
1356 HNCCNH Ethenediimine   
1357 C3H3N acrylonitrile 1A'Cs
1358 C3H3N+ acrylonitrile cation 2A"Cs
1359 CH3N3 methyl azide 1A'Cs
1360 NH2CCNH2 Diaminoacetylene 1AC2
1361 NH2CCNH2 Diaminoacetylene 1A1D2d
1362 NH2CH2CN Aminoacetonitrile 1A'Cs
1363 CH3NHN2+ methyl azide, protonated 1AC1
1364 C2H5CN ethyl cyanide 1A'Cs
1365 CH5N3 Guanidine 1AC1
1366 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1367 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1368 H2NCHCHNH2 diaminoethylene   
1369 CH6N3+ guanidinium 1A1'D3h
1370 CH6N3+ guanidinium 1A1D3
1371 C3H7N Cyclopropylamine 1A'C1
1372 CH7N3 triaminomethane   
1373 C4H8 cyclobutane 1A1D2d
1374 C2H8N2 Ethylenediamine 1AgC2h
1375 CH3NHNHCH3 dimethyl hydrazine 1AC2
1376 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1377 N(CH3)3 Trimethylamine 1A1C3v
1378 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1379 P(CH3)3 trimethylphosphine 1A1C3v
1380 N(SiH3)3 trisilylamine   
1381 (CH3)3NH+ protonated trimethyl amine   
1382 C3H7NH3+ n-propylamine, protonated 1A'Cs
1383 Na2O2 disodium dioxide   
1384 K2O2 dipotassium dioxide   
1385 C3O Tricarbon monoxide 1ΣC∞v
1386 B2O2 Diboron dioxide 1ΣgD∞h
1387 ONNO NO dimer 1Agtrans C2H
1388 ONNO NO dimer 1A1cis C2V
1389 S2N2 Disulfur dinitride 1AGD2h
1390 CO3-- carbonate 1A1'D3h
1391 CS3-- Carbonotrithioate   
1392 NO3 Nitrogen trioxide 2B2one long, two short
1393 NO3- nitrate anion 1A1'D3h
1394 NO3+ nitrogen trioxide cation 1A1C2v
1395 NO3+ nitrogen trioxide cation 1A1'D3h
1396 SO3 Sulfur trioxide 1A1'D3h
1397 SO3- Sulfur trioxide anion 2A1pyramidal
1398 SO3- Sulfur trioxide anion 2A2"planar
1399 SO3-- Sulfate dianion   
1400 SO3+ Sulfur trioxide cation 2A2'D3h
1401 SeO3 selenium trioxide 1A1'D3h
1402 SeO3 selenium trioxide 1A1C2v
1403 S4 Sulfur tetramer   
1404 S4 Sulfur tetramer   
1405 S4 Sulfur tetramer   
1406 TeO3 Tellurium trioxide   
1407 HCO3- bicarbonate anion   
1408 HNO3 Nitric acid 1A'Cs
1409 HSO3 Hydroxysulfonyl radical 2AC1
1410 NH2NO2 nitramide 1A'Cs
1411 C3H2O Propadienal   
1412 C3H2O Propadienal   
1413 C2H2O2 Ethanedial 1AgC2h
1414 H2CO3 Carbonic acid 1A1C2v
1415 H2NO3+ Nitric Acid, Protonated 1A1C2v
1416 H2SO3 Sulfurous acid 1A'Cs
1417 C2H3NO Nitrosoethylene   
1418 CH3NCO methylisocyante   
1419 HOCH2CN cyanomethanol   
1420 CH3COO- acetate anion 1A'eclipsed
1421 CH3NO2 Methane, nitro- 1A'Cs
1422 CH3ONO Methyl nitrite 1A'C1
1423 NH2COOH Carbamic acid 1A'Cs
1424 NH2COOH Carbamic acid 1AC1
1425 H3BO3 Boric acid 1A'C3h
1426 H3AlO3 Aluminum hydroxide   
1427 H3CO3+ carbonic acid, protonated 1A'C3h
1428 C3H4O allenol 1A'Cs
1429 C3H4O Cyclopropanone 1A1C2v
1430 CH2CHCHO Acrolein 1A'Cs
1431 CH2CHCHO Acrolein   
1432 NH2CONH2 Urea 1AC2
1433 NH2CONH2 Urea 1A'Cs
1434 NH2CONH2 Urea 1A1C2v
1435 NH2CSNH2 Thiourea 1AC2
1436 C2H4O2 1,3-dioxetane 1AgD2h
1437 CH3COOH Acetic acid 1A'Cs
1438 CH3OCHO methyl formate 1A'Cs
1439 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1440 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1441 NH3COOH+ protonated Carbamic acid 1A'Cs
1442 CH3COCH2 Acetonyl radical 2A"Cs
1443 CH2C(OH)NH2 1-amino vinyl alchohol   
1444 CH3C(OH)=NH Ethaninidic acid   
1445 CH3CHNOH Acetaldoxime 1A'CS trans
1446 CH3CHNOH Acetaldoxime 1A'CS cis
1447 CH3CONH2 Acetamide 1A'C1
1448 HCONHCH3 N-methylformamide 1A'CS cis
1449 HCONHCH3 N-methylformamide 1A'CS trans
1450 CH3CSNH2 Ethanethioamide   
1451 CH5N2O+ urea, N-protonated 1A'Cs
1452 H2NCOHNH2+ urea, protonated 1A'Cs
1453 C2H5OO ethylperoxy radical 2A'Cs
1454 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1455 C3H5OH Cyclopropanol 1AC1
1456 C3H6O 2-Propen-1-ol 1AC1
1457 C3H6O Acetone enol 1A'Cs
1458 C3H6O Oxetane 1A1C2v
1459 C3H6O Oxetane 1A'Cs
1460 C3H6O Propylene oxide 1AC1
1461 CH3CH2CHO Propanal 1A'Cs
1462 CH3COCH3 Acetone 1A1C2v
1463 CH3COCH3- acetone anion 2A'Cs
1464 C3H6S Thietane 1A'Cs
1465 C3H6S Thiirane, methyl- 1AC1
1466 CH3CSCH3 Thioacetone 1A1C2v
1467 C2H6O2 1,2-Ethanediol 1AgC2h
1468 CH3OOCH3 dimethylperoxide 1AgC2h
1469 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1470 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1471 CH3SSCH3 Disulfide, dimethyl 1AC2
1472 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1473 C3H7OH 1-Propanol 1A'Cs
1474 C3H7OH 1-Propanol   
1475 CH3CHOHCH3 Isopropyl alcohol 1AC1
1476 CH3OC2H5 Ethane, methoxy- 1A'Cs
1477 C3H7SH 1-Propanethiol 1A'Cs
1478 CH3CHSHCH3 2-Propanethiol 1A'Cs
1479 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1480 Li2F2 Lithium fluoride dimer   
1481 Na2Cl2 Disodium dichloride 1AgC2h
1482 C2F2 difluoroacetylene 1ΣgD∞h
1483 C2Cl2 dichloroacetylene 1ΣgC2h
1484 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1485 FNO2 Nitryl fluoride 1A1C2v
1486 FONO Nitrosyl hypofluorite 1A'CS cis
1487 ClNO2 Nitryl chloride 1A1C2v
1488 ClONO chlorine nitrite 1A'CS cis
1489 BrONO Bromine nitrite 1A'CS trans
1490 N2F2 (Z)-Difluorodiazene 1A1C2v
1491 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1492 CF2O Carbonic difluoride 1A1C2v
1493 CF2O+ Carbonic difluoride cation   
1494 COFCl Carbonic chloride fluoride 1A'Cs
1495 CCl2O Phosgene 1A1C2v
1496 Cl2CS Thiophosgene 1A1C2v
1497 COBr2 Carbonic dibromide 1A1C2v
1498 BF3 Borane, trifluoro- 1A'D3h
1499 BF3- Borane, trifluoro- anion 2A1D3h
1500 BF3- Borane, trifluoro- anion 2A1C3v
1501 BF3+ boron trifluoride cation 2A2'D3h
1502 BF3+ boron trifluoride cation 2B2C2v
1503 BF3+ boron trifluoride cation   
1504 AlF3 Aluminum trifluoride 1A1'D3h
1505 BClF2 Chlorodifluoroborane   
1506 AlF2Cl Aluminum chloride difluoride 1A1C2v
1507 ScF3 Scandium trifluoride 1A1'D3h
1508 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1509 BCl3 Borane, trichloro- 1A1'D3h
1510 BCl3+ Boron Trichloride cation   
1511 GaF3 Gallium trifluoride 1A1'D3h
1512 AlCl3 Aluminum trichloride 1A1'D3h
1513 GaCl3 Gallium trichloride 1A1'D3h
1514 BBr3 Boron tribromide 1A1'D3h
1515 ClO3- chlorate anion 1A1C3v
1516 CF3 Trifluoromethyl radical 2A1C3v
1517 CF3- Trifluoromethyl anion 1A1C3v
1518 CF3+ Trifluoromethyl cation 1A1'D3h
1519 CF2Cl difluorochloromethyl radical   
1520 SiF3 Silicon trifluoride radical 2A1C3v
1521 SiF3+ Silicon trifluoride cation 1A1'D3h
1522 CFCl2 dichlorofluoromethyl radical   
1523 CCl3 Trichloromethyl radical 2A1C3
1524 CCl3- Trichloromethyl anion 1A1C3v
1525 CCl3+ Trichloromethyl cation 1A1'D3h
1526 SiCl3 trichlorosilyl radical 2A1C3v
1527 SiCl3+ trichlorosilyl cation 1A1'D3h
1528 CBr3 tribromomethyl radical   
1529 FOOF Perfluoroperoxide 1AC2
1530 ClO2F Chloryl fluoride 1A'Cs
1531 F2SO Thionyl Fluoride 1A'Cs
1532 ClOOCl Dichlorine dioxide 1AC2
1533 FSSF Difluorodisulfane 1AC2
1534 S2F2 Thio-thionyl fluoride 1A'Cs
1535 SOCl2 thionyl chloride 1A'Cs
1536 SSCl2 Thiothionyl chloride   
1537 SeOCl2 selenium oxychloride 1A'Cs
1538 NF3 Nitrogen trifluoride 1A1C3v
1539 NF3- Nitrogen trifluoride anion 2A1C3v
1540 NF3- Nitrogen trifluoride anion 2ACs
1541 NF3+ Nitrogen trifluoride cation 2A1C3v
1542 PF3 Phosphorus trifluoride 1A1C3v
1543 NCl3 nitrogen trichloride 1A1C3v
1544 AsF3 Arsenic trifluoride 1A1C3v
1545 PCl3 Phosphorus trichloride 1A1C3v
1546 SbF3 Antimony Trifluoride   
1547 AsCl3 Arsenous trichloride 1A1C3v
1548 SbCl3 Antimony Trichloride   
1549 NBr3 Nitrogen Tribromide 1A1C3v
1550 PBr3 Phosphorus tribromide 1A1C3v
1551 NI3 Nitrogen triiodide   
1552 PI3 Phosphorus triiodide   
1553 ClSSCl Disulfur dichloride 1AC2
1554 SF3 Sulfur trifluoride 2A'Cs
1555 ClF3 Chlorine trifluoride 1A1'D3h
1556 ClF3 Chlorine trifluoride 1A1C2v
1557 BrF3 Bromine trifluoride 1A1C2v
1558 IF3 iodone trifluoride   
1559 HClO3 Chloric Acid 1A'Cs
1560 HClO3 Chloric Acid 1AC1
1561 CHF3 Methane, trifluoro- 1A1C3v
1562 CHF2Cl difluorochloromethane 1A'Cs
1563 SiHF3 trifluorosilane   
1564 CHFCl2 fluorodichloromethane 1A'Cs
1565 CDCl3 trichloromethane-d 1A1C3v
1566 CHCl3 Chloroform 1A1C3v
1567 CHBrF2 Methane, bromodifluoro- 1A'Cs
1568 SiHCl3 Trichlorosilane 1A1C3v
1569 CHFClBr fluorochlorobromomethane 1AC1
1570 CHBrCl2 Methane, bromodichloro- 1A'Cs
1571 CHF2I difluoroiodomethane   
1572 CHBr2F dibromofluoromethane   
1573 CHFClI fluorochloroiodomethane   
1574 CHClBr2 Methane, dibromochloro- 1A'Cs
1575 CHBr3 bromoform 1A1C3v
1576 NF3H+ protonated nitrogen trifluoride 1A1C3v
1577 AsF3H+ Arsenic trifluoride, protonated   
1578 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1579 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1580 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1581 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1582 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1583 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1584 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1585 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1586 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1587 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1588 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1589 CH3COF Acetyl fluoride 1A'NULL
1590 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1591 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1592 CH3COCl Acetyl Chloride 1A'Cs
1593 C2H4F2 1,2-difluoroethane 1AgC2H anti
1594 C2H4F2 1,2-difluoroethane 1AC2 gauche
1595 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1596 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1597 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1598 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1599 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1600 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1601 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1602 CH2BrCH2Cl 1-bromo-2-chloroethane   
1603 CH2BrCH2Cl 1-bromo-2-chloroethane   
1604 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1605 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1606 CH2CHCH2F Allyl Fluoride   
1607 CH2CHCH2F Allyl Fluoride   
1608 CH3CHCHF trans-1-Fluoro-1-propene   
1609 C3H5Cl 1-Propene, 3-chloro- 1AC1
1610 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1611 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1612 CH2FCH2OH 2-fluoroethanol   
1613 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1614 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1615 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1616 CH2FCH2CH3 1-Fluoropropane   
1617 CH3CHFCH3 2-Fluoropropane 1A'Cs
1618 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1619 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1620 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1621 CH3CH2CH2Br n-propyl bromide 1A'Cs
1622 CH3CHBrCH3 i-propyl bromide 1A'Cs
1623 B5H9 pentaborane9   
1624 C5H4 pentatetraene   
1625 C5H5 cyclopentadienyl radical 2B1C2v
1626 C5H5- cylopentadienyl anion 1A1'D5h
1627 C5H6 1,3-Cyclopentadiene 1A1C2v
1628 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1629 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1630 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1631 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1632 C5H6 Cyclopropylacetylene 1A'C1
1633 C5H6 Propellane 1A1D3h
1634 C5H7 cyclopentenyl radical 2A2C2v
1635 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1636 C5H8 1,2-Pentadiene 1A'C1
1637 C5H8 1,3-Pentadiene, (E)- 1A'C1
1638 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1639 C5H8 1,4-Pentadiene 1AC2
1640 C5H8 1-pentyne 1A'Cs
1641 C5H8 2,3-Pentadiene 1AC1
1642 C5H8 Bicyclo[1.1.1]pentane   
1643 C5H8 Cyclobutane, methylene- 1A'Cs
1644 C5H8 Cyclopentene 1A'Cs
1645 C5H8 Ethenylcyclopropane 1A'Cs
1646 C5H10 1-Butene, 2-methyl- 1AC1
1647 C5H10 2-Butene, 2-methyl- 1A'Cs
1648 C5H10 2-Pentene, (E)- 1A'Cs
1649 C5H10 2-Pentene, (Z)- 1AC1
1650 C5H10 Cyclopentane 1AC1
1651 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1652 CH2CHCH2CH2CH3 1-pentene 1AC1
1653 CH2CHCH2CH2CH3 1-pentene 1AC1
1654 C5H11 2-Methylbut-2-yl radical 1AC1
1655 C5H12 Butane, 2-methyl- 1AC1
1656 C5H12 Pentane 1A1C2v
1657 C5H12 Propane, 2,2-dimethyl- 1A1Td
1658 Si(CH3)4 tetramethylsilane 1A1Td
1659 N2O3 Dinitrogen trioxide 1A'Cs
1660 C3H2N2 Malononitrile 1A1Cs
1661 CH2N4 1H-Tetrazole 1A'Cs
1662 C3H3N2 imidazolyl radical 2B1C2v
1663 C3H3N2- imidizolyl anion 1A1C2v
1664 C4H4N pyrrolide radical 2A2C2v
1665 C4H4N- pyrrolide anion 1A1C2v
1666 C3H4N2 1H-Imidazole 1A'Cs
1667 C3H4N2 1H-Pyrazole 1A'Cs
1668 C3H4N2 2H-Imidazole 1A1C2v
1669 C3H4N2 4H-Imidazole 1A'Cs
1670 C4H5N (E)-2-Butenenitrile 1A'Cs
1671 C4H5N (Z)-2-Butenenitrile 1A'Cs
1672 C4H5N Cyclopropanecarbonitrile 1A'Cs
1673 C4H5N Pyrrole 1A1C2v
1674 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1675 C4H6N+ pyrrole, beta-protonated 1A'Cs
1676 C4H6N+ pyrrole, protonated 1A1C2v
1677 C3H6N2 3-Aminopropionitrile 1A'Cs
1678 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1679 CH3CH2CH2CN Butanenitrile 1A'Cs
1680 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1681 C5H8 Spiropentane 1A1D2d
1682 C4H9N Cyclobutylamine 1A'Cs
1683 C4H9N Pyrrolidine 1A'Cs
1684 C3H10N2 1,2-Diaminopropane 1AC1
1685 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1686 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1687 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1688 NH(C2H5)2 diethylamine 1A'Cs
1689 NC4H12+ tetramethyl ammonium cation 1A1Td
1690 C3O2 Carbon suboxide 1ΣGD∞h
1691 C3O2+ Carbon suboxide cation 2ΠUD∞h
1692 B2O3 diboron trioxide   
1693 B2O3 diboron trioxide   
1694 MgCO3 Magnesium Carbonate 1A1C2v
1695 BeCO3 Beryllium Carbonate 1A1C2v
1696 CaCO3 Calcium Carbonate 1A1C2v
1697 ONONO Nitrosyl nitrite 1A1C2v
1698 PO4--- phosphate 1A1Td
1699 SO4-- sulfate 1A1Td
1700 HOONO2 peroxy nitric acid 1AC1
1701 HSO4- bisulfate anion 1A'Cs
1702 C3H2O2 Propiolic acid 1A'Cs
1703 CHOCOOH oxo acetic acid 1A'Cs
1704 CHOOCHO diformyl ether   
1705 H2SO4 Sulfuric acid 1AC1
1706 H2SeO4 Selenic acid 1AC2
1707 C3H3NO Isoxazole 1A'Cs
1708 C3H3NO Oxazole 1A'Cs
1709 C3H3NS Thiazole   
1710 CH3NO3 Methyl nitrate 1A'Cs
1711 H3PO4 Phosphoric Acid 1AC3
1712 C4H4O Furan 1A1C2
1713 CH3COCCH 3-butyn-2-one 1A'Cs
1714 C4H4S Thiophene 1A1C2v
1715 C4H4Se selenophene   
1716 C3H4O2 β–Propiolactone 1A'Cs
1717 C3H4O2 2-Propenoic acid 1A'Cs
1718 C3H4O2 Methyl glyoxal 1A'Cs
1719 C3H4O2 propanedial 1AC1
1720 C3H4O2 propenalol 1A'Cs
1721 HOCHCCHOH allenediol 1AC2
1722 C2H4O3 1,2,3-trioxolane 1A'Cs
1723 C2H4O3 trioxolane124 1AC2
1724 HOCH2COOH Hydroxyacetic acid 1ACs
1725 CH2CHCONH2 Acrylamide 1ACs
1726 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1727 CH3OCH2CN Methoxyacetonitrile 1AC1
1728 CH5N3S Hydrazinecarbothioamide 1AC1
1729 H2NCH2COOH Glycine 1A'Cs
1730 CH3SO2NH2 methanesulfonamide 1A'Cs
1731 C4H6O cis-2-butenal 1ACs
1732 C4H6O Cyclobutanone 1A1C2v
1733 C4H6O Furan, 2,3-dihydro- 1AC1
1734 C4H6O Furan, 2,5-dihydro- 1A1Cs
1735 CH2CHOCHCH2 Vinyl ether 1A1C2v
1736 CH2CHOCHCH2 Vinyl ether 1AC1
1737 CHOCHCHCH3 2-Butenal 1A'Cs
1738 C4H6S Thiophene, 2,3-dihydro- 1AC1
1739 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1740 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1741 CH2CHSCHCH2 Divinyl sulfide   
1742 C2H6N2O Urea, methyl- 1AC1
1743 C3H6O2 1,3-Dioxolane 1AC1
1744 CH3CH2COOH Propanoic Acid 1A'Cs
1745 CH3COOCH3 methyl acetate 1A'Cs
1746 HCOOC2H5 Ethyl formate 1A'Cs
1747 C2H6O2S Dimethyl sulfone 1A1C2v
1748 CH3SSSCH3 dimethyl trisulfide 1AC2
1749 C3H7NO dimethylformamide 1A'Cs
1750 C3H7NO dimethylformamide 1AC1
1751 C3H7NO Propanamide 1A'C1
1752 C2H3OC2H5 Ethene, ethoxy- 1AC1
1753 C4H8O Cyclobutanol 1A'C1
1754 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1755 CH3COCH2CH3 2-Butanone 1A'Cs
1756 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1757 CHOCH2CH2CH3 Butanal 1A'Cs
1758 C4H8S Thiophene, tetrahydro- 1AC1
1759 C3H8O2 1,3-Propanediol 1A1C1
1760 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1761 C3H8O2 Methane, dimethoxy- 1AC2
1762 C3H8O2 Methane, dimethoxy- 1A1C2v
1763 C3H8O2 Propylene glycol 1AC1
1764 C3H8S2 1,3-Propanedithiol 1A1C1
1765 C4H10O 1-Butanol 1A'Cs
1766 C4H10O 1-Propanol, 2-methyl- 1AC1
1767 C4H10O 2-Butanol, (.+/-.)- 1AC1
1768 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1769 C4H10O Ethoxy ethane 1A1C2v
1770 C4H10O Methyl propyl ether 1AC1
1771 C4H10O Propane, 2-methoxy- 1A'Cs
1772 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1773 C2H5SC2H5 Diethyl sulfide 1A1C2v
1774 C4H9SH 1-Butanethiol   
1775 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1776 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1777 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1778 FNO3 Fluorine nitrate 1A'Cs
1779 ClONO2 Chlorine nitrate 1A'Cs
1780 BrONO2 Bromine nitrate 1A'Cs
1781 TiCl4 Titanium tetrachloride 1A1Td
1782 ClO4- perchlorate anion 1A1Td
1783 BF4- tetrafluoroboron anion 1A1Td
1784 ClFO3 Perchloryl fluoride 1A1Cs
1785 SO2F2 Sulfuryl fluoride 1A1C2v
1786 SO2Cl2 Sulfuryl chloride 1A1C2v
1787 F3NO Nitrogen trifluoride oxide 1A1C3v
1788 F3PO Phosphoryl fluoride 1A1C3v
1789 Cl3PO Phosphoryl chloride 1A1C3v
1790 CF4 Carbon tetrafluoride 1A1Td
1791 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1792 SiF4 Silicon tetrafluoride 1A1Td
1793 CF2Cl2 difluorodichloromethane 1A1C2v
1794 TiF4 Titanium tetrafluoride 1A1Td
1795 CFCl3 Trichloromonofluoromethane 1A1C3v
1796 CF3Br Bromotrifluoromethane 1A1C3v
1797 GeF4 Germanium tetrafluoride 1A1Td
1798 CCl4 Carbon tetrachloride 1A1Td
1799 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1800 SiCl4 Silane, tetrachloro- 1A1Td
1801 CBrCl2F bromodichlorofluoromethane   
1802 CBrCl3 Methane, bromotrichloro- 1A1C3v
1803 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1804 GeCl4 Germanium Tetrachloride 1A1Td
1805 CBr2ClF dibromochlorofluoromethane   
1806 CBr2Cl2 dibromodichloromethane 1A1C2v
1807 CCl3I trichloroiodomethane   
1808 CFBr3 fluorotribromomethane 1A1C3v
1809 CFClBrI fluorochlorobromoiodomethane   
1810 CBr3Cl tribromochloromethane 1A1C3v
1811 CF2I2 difluorodiiodomethane   
1812 CBr4 Carbon tetrabromide 1A1Td
1813 CCl2I2 dichlorodiiodomethane   
1814 SiBr4 Silicon tetrabromide 1A1Td
1815 GeBr4 Germanium tetrabromide   
1816 CI4 tetraiodomethane   
1817 SiI4 silicon tetraiodide   
1818 ClOF3 Chlorine trifluoride oxide 1A'Cs
1819 SF4 Sulfur tetrafluoride 1A1C2v
1820 SeF4 Selenium tetrafluoride   
1821 SCl4 Sulfur tetrachloride   
1822 C2HF3 Trifluoroethylene 1A'Cs
1823 C2HF3+ Trifluoroethylene cation 2A"Cs
1824 CHClCCl2 Trichloroethylene 1A'Cs
1825 HClO4 perchloric acid 1ACs
1826 HSO3F Fluorosulfonic acid 1AC1
1827 CF3OH trifluoromethanol 1A'Cs
1828 CH2ClCCCl 1,3-dichloropropyne   
1829 CHCl2CCH 3,3-dichloropropyne   
1830 CHCl2CHO dichloroacetaldehyde 1AC1
1831 CHCl2CHO dichloroacetaldehyde   
1832 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1833 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1834 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1835 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1836 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1837 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1838 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1839 SiCl3CH3 methyltrichlorosilane 1A1C3v
1840 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1841 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1842 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1843 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1844 CH2FCH2CH2F 1,3-difluoropropane   
1845 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1846 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1847 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1848 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1849 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1850 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1851 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1852 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1853 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1854 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1855 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1856 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1857 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1858 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1859 XeF4 Xenon tetrafluoride   
1860 C2H2N2O Furazan   
1861 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1862 NH3BF3 Amminetrifluoroboron 1A1C3v
1863 C6H2 hexatriyne 1ΣgD∞h
1864 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1865 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1866 C6H4 Benzyne 1A1C2v
1867 C6H5 phenyl 2A1C2v
1868 C6H5- phenyl anion 1A1C2v
1869 C6H6 Prismane   
1870 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1871 C6H6 2,4-Hexadiyne 1A1'D3h
1872 C6H6 Benzene 1A1gD6h
1873 C6H6 Benzvalene 1A1C2v
1874 C6H6 Dewar Benzene   
1875 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1876 C6H6 Trimethylenecycopropane 1A'D3h
1877 C6H7+ benzene, protonated 1A1C2v
1878 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1879 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1880 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1881 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1882 C6H8 1,4-Cyclohexadiene 1AgC2v
1883 C6H8 3-Methylenecyclopentene 1AC1
1884 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1885 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1886 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1887 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1888 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1889 C6H10 1,4-Hexadiene, (E)- 1AC1
1890 C6H10 1,4-Hexadiene, (Z)- 1AC1
1891 C6H10 1,5-Hexadiene 1AgC2
1892 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1893 C6H10 1-Hexyne 1A'Cs
1894 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1895 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1896 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1897 C6H10 2-Hexyne 1A'C1
1898 C6H10 3-Hexyne 1A1C2v
1899 C6H10 cyclohexene 1AC2
1900 C6H10 Cyclopentene, 1-methyl- 1AC1
1901 C6H10 Cyclopentene, 3-methyl- 1AC1
1902 C6H10 Cyclopentene, 4-methyl- 1AC1
1903 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1904 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1905 C6H12 (E)-2-Hexene 1AC1
1906 C6H12 (E)-3-methylpent-2-ene 1AC1
1907 C6H12 (E)-hex-3-ene 1AGCi
1908 C6H12 (Z)-3-methylpent-2-ene 1AC1
1909 C6H12 (Z)-hex-2-ene 1AC1
1910 C6H12 (Z)-hex-3-ene 1AC2
1911 C6H12 2,3-dimethylbut-1-ene 1A'C2
1912 C6H12 Cyclohexane 1A1gChair
1913 C6H12 Cyclohexane 1Atwist boat
1914 C6H12 Cyclopentane, methyl- 1AC1
1915 C6H12 Ethylcyclobutane 1AC1
1916 C6H12 hex-1-ene 1A'Cs
1917 C6H14 Butane, 2,2-dimethyl- 1A'C1
1918 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1919 C6H14 Hexane 1AgC2h
1920 C6H14 Pentane, 2-methyl- 1AC1
1921 C6H14 Pentane, 3-methyl- 1A'Cs
1922 C4N2 2-Butynedinitrile 1ΣgD∞h
1923 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1924 C4H2N2 Fumaronitrile 1AgC2h
1925 C2H2N4 sym-tetrazine 1AgD2h
1926 C3H3N3 1,3,5-Triazine 1A1'D3h
1927 CH3N5 5-Aminotetrazole 1AC1
1928 C4H4N2 1,3-Diazine 1A1C2v
1929 C4H4N2 Pyrazine 1AgD2h
1930 C4H4N2 Pyridazine 1A1C2v
1931 C4H4N2 Succinonitrile 1AgC2h
1932 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1933 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1934 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1935 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1936 C5H5N Pyridine 1A1C2v
1937 B3N3H6 borazine 1A1'D3h
1938 C6H6 Fulvene 1A1C2v
1939 C5H6N+ Pyridinium 1A1C2v
1940 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1941 C5H7N (E)-2-Pentenenitrile 1A'Cs
1942 C5H7N (E)-3-Pentenenitrile 1AC1
1943 C5H7N (Z)-2-Pentenenitrile 1AC1
1944 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1945 C5H7N Cyclobutanecarbonitrile 1A'Cs
1946 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1947 C5H9N Butanenitrile, 2-methyl- 1AC1
1948 C5H9N Pentanenitrile 1A'Cs
1949 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1950 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1951 C5H11N Cyclopentanamine 1A'Cs
1952 C5H11N Piperidine 1A'NH equatorial
1953 C5H11N Piperidine 1A'NH axial
1954 C4H12N2 1,2-Butanediamine 1AC1
1955 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1956 Na2CO3 Sodium Carbonate 1A1C2v
1957 C2O4-- oxalate anion 1A1D2d
1958 MgSO4 Magnesium Sulfate 1A1C2v
1959 N2O4 Dinitrogen tetroxide 1AgD2d
1960 C3H2O3 vinylene carbonate   
1961 C2H2O4 Oxalic Acid 1AgC2h
1962 C2H3NO3 Oxamic acid 1A'H out
1963 C2H3NO3 Oxamic acid 1A'H in
1964 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1965 C2H4N2O2 Oxalamide 1AgC2h
1966 C2H4N2S2 Ethanedithioamide 1AGC2h
1967 C2H4CO3 Ethylene carbonate 1A1C2v
1968 C2H4CO3 Ethylene carbonate 1AC2
1969 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1970 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1971 C2H4O4 Formic acid dimer 1AGC2h
1972 C4H5NO 3-Methylisoxazole 1AC1
1973 C4H5NO Isoxazole, 5-methyl- 1AC1
1974 C4H5NS 4-Methylthiazole 1AC1
1975 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1976 C5H6O 2H-Pyran   
1977 C5H6O 2-methylfuran 1A'Cs
1978 C5H6O 3-Methylfuran 1A'Cs
1979 C5H6O Pentadienal   
1980 C5H6S Thiophene, 2-methyl- 1A'Cs
1981 C5H6S Thiophene, 3-methyl- 1A'Cs
1982 C4H6O2 γ–Butyrolactone 1AC1
1983 C4H6O2 2,3-Butanedione 1AgC2h
1984 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1985 C4H6O2 Crotonic Acid 1A'Cs
1986 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1987 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1988 C4H6OS Vinyl sulfoxide 1A'Cs
1989 CH6N4S Carbonothioic dihydrazide 1AC2
1990 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1991 C2H6N2O2 Dimethylnitroamine 1AC1
1992 C3H6O3 1,3,5-Trioxane 1A1C1
1993 C3H6S3 1,3,5-Trithiane 1A1C3v
1994 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1995 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1996 C4H7NO 2-Pyrrolidinone 1AC1
1997 C4H7NO Ethoxyacetonitrile 1A'Cs
1998 C4H7NO Methacrylamide 1AC1
1999 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2000 C3H7ONO Propyl nitrite 1A'Cs
2001 C3H7ONO Propyl nitrite 1AC1
2002 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2003 NH2COOC2H5 Urethane 1AC1
2004 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2005 C5H8O Cyclopentanone 1AC2
2006 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2007 C5H8O Methyl cyclopropyl ketone 1A'Cs
2008 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2009 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2010 NH2CONHC2H5 Urea, ethyl- 1AC1
2011 C4H8O2 1,3-Dioxane 1A'Cs
2012 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2013 C4H8O2 1,4-Dioxane 1AgC2h
2014 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2015 C4H8O2 Ethyl acetate 1A'Cs
2016 C4H8OS s-Ethyl thioacetate 1AC1
2017 C3H8O3 1,2,3-Propanetriol 1AC1
2018 C3H8O2S (Methylsulfonyl)ethane 1AC1
2019 C4H9NO Butanamide 1AC1
2020 C4H9NO Propanamide, 2-methyl- 1AC1
2021 C5H10O 2-Butanone, 3-methyl- 1AC1
2022 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2023 C5H10O 2-methylbutyraldehyde 1AC1
2024 C5H10O 3-Pentanone 1A1C2v
2025 C5H10O Cyclopentanol 1AC1
2026 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2027 C5H10O Pentanal 1A'C1
2028 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2029 C5H10S 3-Ethylthio-1-propene 1A'C1
2030 C5H10S Cyclopentanethiol 1AC1
2031 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2032 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2033 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2034 C4H10O2 1,3-Butanediol 1AC1
2035 C4H10O2 1,4-Butanediol 1AgC2h
2036 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2037 C4H10OS Diethyl sulfoxide 1AC1
2038 C4H10S2 1,4-Butanedithiol 1AgC2h
2039 C4H11NO Diethylhydroxylamine 1A'Cs
2040 C5H12O 1-Butanol, 2-methyl- 1AC1
2041 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2042 C5H12O 1-Pentanol 1A'Cs
2043 C5H12O 2-Butanol, 3-methyl- 1AC1
2044 C5H12O 2-Pentanol 1AC1
2045 C5H12O Butane, 1-methoxy- 1A'Cs
2046 C5H12O Propane, 1-ethoxy- 1A'Cs
2047 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2048 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2049 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2050 C5H12S 1-Pentanethiol 1A'C1
2051 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2052 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2053 C5H12S Butane, 1-(methylthio)- 1A'Cs
2054 C5H12S Ethyl propyl sulfide 1A'Cs
2055 C5H12S Propane, 2-(ethylthio)- 1A'C1
2056 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2057 C4F2 difluorobutadiyne   
2058 ClCOClCO Oxalyl chloride 1AGC2h
2059 CF3CN Acetonitrile, trifluoro- 1A1C3v
2060 B2F4 Diboron tetrafluoride 1A1D2d
2061 B2Cl4 Diboron tetrachloride 1A1D2
2062 C2F4 Tetrafluoroethylene 1AgD2h
2063 C2ClF3 Ethene, chlorotrifluoro-   
2064 CF2CCl2 difluorodichloroethylene 1A1C2v
2065 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2066 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2067 C2Cl4 Tetrachloroethylene 1AgD2h
2068 C2Br4 tetrabromoethene   
2069 CF3OF Trifluoromethylhypofluorite 1A'Cs
2070 SiF5- silicon pentafluoride anion   
2071 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2072 PF5 Phosphorus pentafluoride 1A1'D3h
2073 AsF5 Arsenic pentafluoride 1A1'D3h
2074 PCl5 Phosphorus pentachloride 1A1'C4v
2075 SF5 Sulfur pentafluoride 2A1C4v
2076 SF5+ pentafluoro sulfur cation 1A1'D3h
2077 ClF5 chlorinepentafluoride 1A1C4v
2078 ClF5 chlorinepentafluoride 1A1'D3h
2079 IF5 pentafluoroiodine   
2080 CF3CHO trifluoroacetaldehyde 1A'Cs
2081 CCl3CHO trichloroacetaldehyde 1A'Cs
2082 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2083 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2084 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2085 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2086 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2087 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2088 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2089 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2090 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2091 CF3COOH trifluoroacetic acid 1A'Cs
2092 C4H3ClO Furan, 2-chloro 1A'Cs
2093 C4H3ClO Furan,3-chloro 1A'Cs
2094 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2095 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2096 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2097 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2098 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2099 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2100 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2101 C5H11Cl Pentane, 1-chloro- 1A'Cs
2102 C4H8O2 Butanoic acid 1AC1
2103 C6H5CH2 benzyl radical 2B1Cs
2104 C7H7 cycloheptatrienyl radical 2A2C2v
2105 C7H7+ cycloheptatrienyl cation 1A1'D7h
2106 C6H5CH3 toluene 1A'Cs
2107 C7H8 Norbornadiene 1A1C2v
2108 C7H12 Norbornane 1A1C2v
2109 C7H14 cycloheptane 1AC2
2110 C7H16 2-methylhexane 1AC1
2111 C7H16 3-methylhexane 1AC1
2112 C7H16 heptane 1A1C2v
2113 CH(CN)3 tricyanomethane   
2114 HN=C=C(CN)2 Dicyanoketenimine   
2115 C6H5NH2 aniline 1A'Cs
2116 C6H13N cyclohexanamine 1AC1
2117 C6H15N triethylamine 1AC3
2118 C4H2O3 Maleic Anhydride 1A1C2v
2119 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2120 C5H4O2 furfural 1A'OCCO cis
2121 C5H4O2 furfural 1A'OCCO trans
2122 C6H5OH phenol 1A'Cs
2123 C6H6O 2,5-Cyclohexadienone 1A1C2v
2124 HO2CCHNH2CH2OH Serine 1AC1
2125 C5H8O2 Acetylacetone 1AC2
2126 C7H10 Norbornene   
2127 C6H10O cyclohexanone 1A'Cs
2128 C6H12O Oxepane   
2129 C3H7OC3H7 di-n-propyl ether 1A1C2v
2130 C3H7OC3H7 di-n-propyl ether 1AC2
2131 F2CCCF2 tetrafluoroallene   
2132 CF3COO- trifluoro acetate anion 1A'Cs
2133 CF3COF trifluoroacetyl fluoride 1A'Cs
2134 PF6 Hexafluorophosphate neutral 2B2C2v
2135 PF6- Hexafluorophosphate ion 1A1GOh
2136 SF6 Sulfur Hexafluoride 1A1GOh
2137 SeF6 Selenium hexafluoride 1A1GOh
2138 SF5Cl sulfur chloropentafluoride 1A1C4v
2139 CF3CHF2 pentafluoroethane 1A'Cs
2140 C6H5F Fluorobenzene 1A1C2v
2141 C6H5Cl chlorobenzene 1A1C2v
2142 C6H5Br bromobenzene 1A1C2v
2143 C8H6 Calicene 1A1C2v
2144 C6H5CCH phenylacetylene 1A1C2v
2145 C8H6 benzocyclobutadiene 1A1C2v
2146 C8H6 Pentalene 1AgC2h
2147 C6H5CHCH2 Styrene 1A'Cs
2148 C8H8 cubane 1A1GOh
2149 C8H8 cyclooctatetraene 1A1D2d
2150 C6H5CH2CH3 Ethylbenzene 1A'Cs
2151 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2152 C8H14 Bicyclo[2.2.2]octane 1A1D3
2153 C8H16 cyclooctane 1A1D4d
2154 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2155 C8H18 Octane 1AGC2h
2156 C6H5CN phenyl cyanide 1A1C2v
2157 C6H12N2 Triethylenediamine 1A1'D3h
2158 C6H12N2 Triethylenediamine 1A1D3
2159 S4N4 Tetrasulfur tetranitride   
2160 S8 Octasulfur 1A1D4d
2161 C6H4O2 parabenzoquinone 1AgD2h
2162 C6H5CHO benzaldehyde 1A'Cs
2163 C6H5OCH3 Anisole 1A'Cs
2164 C5H9NO2 Proline 1AC1
2165 C6H12O2 Methyl pivalate 1AC1
2166 C6H12O2 Hexanoic acid 1A1Cs
2167 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2168 C4F4 tetrafluorcyclobutadiene 1AGC2h
2169 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2170 CF3CF2Cl pentafluorochloroethane 1A'Cs
2171 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2172 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2173 C2F6 hexafluoroethane 1A1gD3d
2174 C2Cl6 hexachloroethane 1A1gD3d
2175 C6H4F2 orthodifluorobenzene 1A1C2v
2176 C6H4F2 1,4-difluorobenzene 1AgD2h
2177 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2178 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2179 C6H4Cl2 1,4-dichlorobenzene   
2180 C6H5NO nitrosobenzene 1A'Cs
2181 C9H8 Indene 1A'Cs
2182 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2183 C9H12 n-propyl benzene 1A'Cs
2184 C9H20 Nonane 1A1C2v
2185 C(CN)4 tetracyanomethane 1A1Td
2186 C5H4N4 purine 1ACs
2187 C8H7N Indole 1A'Cs
2188 C3H3N3O3 cyanuric acid 1A1'D3h
2189 C6H5NO2 Nitrobenzene 1A1C2v
2190 C6H5COOH benzoic acid 1A'Cs
2191 CH3COC6H5 acetophenone 1AC1
2192 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2193 C3F6 hexafluoropropene   
2194 C6H3F3 Benzene trifluoride 123 1A1C2v
2195 C8H18O 1-Octanol   
2196 C10H8 Azulene 1A1C2v
2197 C10H8 naphthalene 1AgD2h
2198 C10H10 bullvalene   
2199 C10H16 adamantane 1A1Td
2200 C6N4 Tetracyanoethylene 1AGD2h
2201 C10H22 Decane 1AGC2h
2202 C4F6 perfluorobutadiene 1AgC2h
2203 C4F6 perfluorobutadiene 1AC2
2204 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2205 C3F8 perfluoropropane 1A1C2v
2206 B12H12-- Dodecahydrododecaborate(2-)   
2207 C12H8 biphenylene 1AgD2h
2208 C12H10 biphenyl 1AD2
2209 C12H10 Heptalene 1AC2
2210 C6H12O6 Inositol 1A1GD3d
2211 C6F6 hexafluorobenzene 1A1GD6h
2212 S2F10 disulphur decafluoride   
2213 C13H10 Fluorene   
2214 C14H10 Anthracene 1AgD2h
2215 C14H14 Bibenzyl 1AC2
2216 C12H10N2 azobenzene 1AGC2h
2217 C6H5COC6H5 benzophenone 1AC2
2218 C16H10 Pyrene 1AgD2h
2219 C19H16 Triphenylmethane 1AC3
2220 C24H12 Coronene 1A1GD6h
2221 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 Zn- Zinc atom anion zn-  
6 Zn+ Zinc atom cation zn+  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 Cr Chromium atom cr  
10 Mn Manganese atom mn  
11 I Iodine atom iodine  
12 HI Hydrogen iodide hi  
13 HI+ Hydrogen iodide cation hi+  
14 H2I+ Iodonium h2i+  
15 Ne- Neon atom anion ne-  
16 Ar- Argon atom anion ar-  
17 Fe Iron atom fe  
18 Co Cobalt atom cobalt  
19 Ni Nickel atom ni  
20 Cu2 Copper diatomic cu2  
21 Mg2- magnesium diatomic anion mg2-  
22 CuCH3 monomethyl copper cuch3  
23 ZnCH3 Zinc monomethyl znch3  
24 TiN Titanium mononitride tin  
25 SbN Antimony nitride sbn  
26 NaO+ sodium oxide cation nao+  
27 KF Potassium Fluoride kf  
28 KCl Potassium Chloride kcl  
29 KBr Potassium Bromide kbr  
30 KI Potassium Iodide ki  
31 ZnF- Zinc monofluoride anion znf-  
32 ZnF+ Zinc monofluoride cation znf+  
33 SbF Antimony monofluoride sbf  
34 SbCl Antimony monochloride sbcl  
35 IF Iodine monofluoride if  
36 ICl Iodine monochloride icl  
37 IBr Iodine monobromide ibr  
38 I2 Iodine diatomic i2  
39 FHF Hydrogen difluoride fhf  
40 CH3I methyl iodide ch3i  
41 Zn(CH3)2 dimethyl zinc dmz  
42 CuCN Copper cyanide cucn  
43 HCNN diazomethyl radical hcnn  
44 NH2BHNH2 diaminoborane nh2bhnh2  
45 NH2CH2NH3+ diaminoethane, protonated pdam  
46 CS2H+ Carbon disulfide, protonated cs2h+  
47 HNNO nitrosoazane hnno  
48 CH3CO- Acetyl anion ch3co-  
49 NH3CHO+ Formamide, N-Protonated nh3cho+  
50 CH3OHH2O methanol water dimer ch3ohh2o  
51 H2OCH3OH water methanol dimer h2och3oh  
52 ZnCl2 Zinc dichloride zncl2  
53 CH2CHF+ fluoroethene cation ch2chf+  
54 CH3SiFH2 fluoromethylsilane ch3sifh2  
55 B(CH3)3 trimethylborane bme3  
56 SiH(CH3)3 trimethylsilane trimsi  
57 C3H7N Azetidine azet  
58 As(CH3)3 trimethyl arsine tmas  
59 Li2O2 dilithium dioxide li2o2  
60 C2H2CO cyclopropenone c2h2co  
61 HCCCHO 2-propynal hcccho  
62 C2H2O2+ Ethanedial cation c2h2o2+  
63 H2CS3 thiocarbonic acid h2cs3  
64 C3H4O 2-Propyn-1-ol c107197  
65 C3H4O Methylketene c6004440  
66 NH2CONH2+ Urea cation urea+  
67 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
68 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
69 HCOOHH2O Formic acid water dimer hcoohh2o  
70 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
71 CH3COHCH3+ acetone, protonated acetoneh+  
72 H2OCH3OCH3 water dimethylether dimer h2och3och3  
73 Na2F2 Sodium Fluoride Dimer na2f2  
74 AlBr3 Aluminum Bromide albr3  
75 ClO3 Chlorine trioxide clo3  
76 BrO3- Bromate anion bro3-  
77 AsBr3 Arsenic tribromide asbr3  
78 CHCl2I dichloroiodomethane chcl2i  
79 CHI3 Iodoform chi3  
80 C2H2Br2 1,1-dibromoethene c2h2br2  
81 CH2FCHO Fluoroacetaldehyde ch2fcho  
82 CH2CFCH3 2-fluoropropene 2fpro  
83 C3H9O+ trimethyl oxonium cation c3h9o+  
84 C5H7 1,3-pentadienyl radical pdyl  
85 C5H8 1,3-Butadiene, 2-methyl- c78795  
86 CH3CCCH2CH3 2-Pentyne 2pentyne  
87 C2H3N3 1H-1,2,4-Triazole c288880  
88 C4H5N 2H-pyrrole pyrrole2  
89 C4H5N 3H-pyrrole pyrrole3  
90 CH2CHCH2CN Allylcyanide ch2chch2cn  
91 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
92 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
93 CH3C(O)OO acetyl peroxy radical ch3coo2  
94 C4H4O+ Furan cation furan+  
95 C4H8O Furan, tetrahydro- thf  
96 C4H10O+ 1-Butanol cation butanol1+  
97 CCl4+ Carbon tetrachloride cation ccl4+  
98 CF3I trifluoroiodomethane cf3i  
99 CBr3I tribromoiododmethane cbr3i  
100 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
101 CHClCCHCl 1,3-dichloroallene chclcchcl  
102 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
103 NH3BCl3 Amminetrichloroboron nh3bcl3  
104 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
105 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
106 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
107 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
108 C4H9F 1-fluorobutane butaf1  
109 CH3CHFCH2CH3 2-fluorobutane butaf2  
110 C6H6 3,4-Dimethylenecyclobutene cb34m  
111 C6H6+ Benzene cation c6h6+  
112 C6H8 1,3-Cyclohexadiene cyhexadiene13  
113 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
114 C6H12 2,3-dimethyl-but-2-ene tmeet  
115 C6H12 3-methylenepentane c760214  
116 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
117 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
118 C5H5N E-2,4-pentadienenitrile bdcn  
119 Li2CO3 Lithium Carbonate li2co3  
120 C4H4O2 2(5H)-Furanone furanone  
121 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
122 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
123 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
124 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
125 HCONH2CN2H4 formamide aminomethanimine dimer d13  
126 CH3CH(NH2)COOH Alanine alanine  
127 CH3NHCH2COOH Sarcosine sarcosine  
128 NH2CH2CH2COOH β–alanine betaalanine  
129 C5H10O 2-Pentanone mpk  
130 C5H12O 3-Pentanol pentan3ol  
131 C5H12S 2-Butanethiol, 2-methyl- c1679090  
132 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
133 C2F4+ Tetrafluoroethylene cation c2f4+  
134 C2FCl3 fluorotrichloroethene c2fcl3  
135 SbCl5 Antimony pentachloride sbcl5  
136 BrF5 bromine pentafluoride brf5  
137 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
138 C7H8 cycloheptatriene cht  
139 C7H8 Quadricyclane qucy  
140 C6H7N 2-Methylpyridine mp  
141 N2O5 Dinitrogen pentoxide n2o5  
142 C5H5NO 2(1H)-Pyridinone c72762006  
143 C5H5NO 2(3H)-Pyridinone c9000048  
144 C5H5NO 2(5H)-Pyridinone c9000037  
145 C5H5NO 2-Pyridinol c109104  
146 C5H5NO 3(2H)-Pyridinone c9000004  
147 C5H5NO 3(4H)-Pyridinone c9000026  
148 C5H5NO 3(6H)-Pyridinone c9000015  
149 C5H5NO 3-Pyridinol c109002  
150 C5H5NO 4(1H)-Pryidinone c9000060  
151 C5H5NO 4(3H)-Pryidinone c9000059  
152 C5H5NO 4-Pyridinol c626642  
153 C6H6O 2,4-Cyclohexadienone c24599573  
154 C6H5SH Benzenethiol phsh  
155 C4H8O2S Sulfolane sulfolane  
156 CH(C2H3)3 trivinyl methane tvm  
157 C6H12O hexanal c6h12o  
158 CF3COCl trifluoroacetyl chloride cf3cocl  
159 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
160 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
161 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
162 CCl3CHCl2 pentachloroethane ccl3chcl2  
163 CH3C6H4CH3 meta-xylene mxylene  
164 CH3C6H4CH3 paraxylene pxylene  
165 C4O4-- squarate dianion c4o4--  
166 C4H4N2O2 Uracil uracil  
167 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
168 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
169 IF7 Iodine heptafluoride if7  
170 C6H4F2 metadifluorobenzene mdfb  
171 Fe(CO)5 Iron pentacarbonyl ipc  
172 Fe(C5H5)2 ferrocene fecp2  
173 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
174 C12H8 Acenaphthylene acenaph  
175 C14H10 Phenanthrene phenanthrene  
176 C18H12 Tetracene tetracene