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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He Helium atom   
11 He- Helium atom anion 2SKh
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 anion 1SKh
25 Cu+ Copper atom cation 1SKh
26 LiH Lithium Hydride 1ΣC∞v
27 LiH- lithium hydride anion 2ΣC∞v
28 LiH+ lithium hydride cation 2ΣC∞v
29 NaH sodium hydride 1ΣC∞v
30 NaH- sodium hydride anion 2ΣC∞v
31 NaH+ sodium hydride cation 2ΣC∞v
32 KH Potassium hydride 1ΣC∞v
33 KH+ Potassium hydrogen cation 2ΣC∞v
34 CuH Copper monohydride 1ΣC∞v
35 Be Beryllium atom 1SKh
36 Be- Beryllium atom anion 2PKh
37 Be+ Beryllium atom cation 2SKh
38 Mg Magnesium atom 1SKh
39 Mg- Magnesium atom anion 2PKh
40 Mg+ Magnesium atom cation 2SKh
41 Ca Calcium atom 1SKh
42 Ca- Calcium atom anion 2DKh
43 Ca+ Calcium atom cation 2SKh
44 Zn Zinc atom 1SKh
45 BeH beryllium monohydride 2ΣC∞v
46 BeH- berylium monohydride anion 1ΣC∞v
47 BeH+ beryllium monohydride cation 1ΣC∞v
48 MgH magnesium monohydride 2ΣC∞v
49 MgH- magnesium monohydride anion 1ΣC∞v
50 MgH+ magnesium monohydride cation 1ΣC∞v
51 CaH Calcium monohydride 2ΣC∞v
52 CaH+ Calcium monohydride cation 2ΣC∞v
53 TiH Titanium monohydride 4ΦC∞v
54 ZnH Zinc monohydride 2ΣC∞v
55 ZnH+ Zinc, protonated   
56 BeH2 beryllium dihydride 1ΣgD∞h
57 BeH2+ Beryllium dihydride cation 2ΣC∞v
58 BeH2+ Beryllium dihydride cation   
59 MgH2 magnesium dihydride 1ΣgD∞h
60 CaH2 Calcium Hydride 1ΣgD∞h
61 ZnH2 Zinc hydride 1ΣgD∞h
62 B Boron atom 2PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al- Aluminum atom anion 1DKh
68 Al+ Aluminum atom cation 1SKh
69 Sc Scandium atom 2DKh
70 Sc+ Scandium cation 3DKh
71 Ga Gallium atom 2P 
72 Ga- Gallium atom anion 3POh
73 Ga+ Gallium atom cation 1S 
74 BH Boron monohydride 1ΣC∞v
75 BH Boron monohydride 3ΠC∞v
76 BH- boron monohydride anion 2ΠC∞v
77 BH- boron monohydride anion 4ΣC∞v
78 BH+ boron monohydride cation 2ΣC∞v
79 AlH aluminum monohydride 1ΣC∞v
80 AlH- aluminum monohydride anion 2ΠC∞v
81 AlH+ aluminum monohydride cation 2ΣC∞v
82 ScH Scandium monohydride 1ΣC∞v
83 ScH+ Scandium monohydride cation 2ΣC∞v
84 GaH Gallium monohydride 1ΣC∞v
85 GaH+ Gallium monohydride cation 2ΣC∞v
86 BH2 boron dihydride 2A1C2v
87 BH2- boron dihydride anion 3B1C2v
88 BH2- boron dihydride anion 1A1C2v
89 BH2+ Boron dihydride cation 1ΣgD∞h
90 AlH2 aluminum dihydride 2A1C2v
91 AlH2- aluminum dihydride anion 1A1C2v
92 AlH2+ aluminum dihydride cation 1ΣgD∞h
93 BH3 boron trihydride 1A1'D3h
94 BH3- boron trihydride anion 2A2"D3h
95 BH3+ boron trihydride cation 2B2C2v
96 BH3+ boron trihydride cation  C2v
97 AlH3 aluminum trihydride 1A1'D3h
98 AlH3- aluminum trihydride anion 2A2"D3h
99 ScH3 Scandium trihydride 1A1'D3h
100 ScH3 Scandium trihydride 1A1C3v
101 GaH3 Gallium trihydride 1A1'D3h
102 BH4 borohydride 2B2C2v
103 BH4- borohydride anion 1A1Td
104 AlH4- Aluminum tetrahydride anion 1A1Td
105 C Carbon atom 3P0Kh
106 C- Carbon atom anion 4SKh
107 C- Carbon atom anion 2DKh
108 C+ Carbon atom cation 2PKh
109 Si Silicon atom 3PKh
110 Si- Silicon atom anion 4SKh
111 Si+ Silicon atom cation 2PKh
112 Ti Titanium atom 3FKh
113 Ge Germanium atom 3PKh
114 Ge- Germanium anion 4SKh
115 Ge+ Germanium cation 2PKh
116 CH Methylidyne 2Π1/2C∞v
117 CH Methylidyne 4Σ-C∞v
118 CH- methylidyne anion 3ΣC∞v
119 CH+ Methylidyne cation 1ΣC∞v
120 SiH Silylidyne 2ΠC∞v
121 SiH- silicon monohydride anion 3ΣC∞v
122 SiH+ silicon monohydride cation 1ΣC∞v
123 GeH germylidene 2ΠC∞v
124 GeH+ Germaniun monohyrdide cation 1ΣC∞v
125 CH2 Methylene 3B1C2v
126 CH2 Methylene 1A1C2v
127 CH2- methylene anion 2B1C2v
128 CH2+ methylene cation 2A1C2v
129 SiH2 silicon dihydride 1A1C2v
130 SiH2 silicon dihydride 3B1C2v
131 SiH2- silicon dihydride anion 2B1C2v
132 SiH2+ silicon dihydride cation 2A1C2v
133 GeH2 germylene 1A1C2v
134 GeH2- germylene anion 2B1C2v
135 CH3 Methyl radical 2A1D3h
136 CH3- methyl anion 1A1C3v
137 CH3+ methyl cation 1A1'D3h
138 SiH3 Silyl radical 2A1C3v
139 SiH3- Silyl anion 1A1C3v
140 SiH3+ Silyl cation 1A1'D3h
141 GeH3 Germyl radical 2A1C3v
142 GeH3+ germyl cation 1A1'D3h
143 CD4 methane-d4 1A1Td
144 CH2D2 methane-d2 1A1C2v
145 CH3D methane-d 1A1C3v
146 CH4 Methane 1A1Td
147 CH4- Methane anion 2A1Td
148 CH4+ Methane cation 2B1C2v
149 CH4+ Methane cation 2B2D2d
150 CHD3 methane-d3 1A1C3v
151 SiH4 Silane 1A1Td
152 GeH4 Germane 1A1Td
153 SiH5+ Silane, protonated   
154 N Nitrogen atom 4SKh
155 N- Nitrogen atom anion 3SKh
156 N+ Nitrogen atom cation 3PKh
157 P Phosphorus atom 4SKh
158 P- Phosphorus atom anion 3PKh
159 P+ Phosphorus atom cation 3PKh
160 V Vanadium atom 4FKh
161 V+ Vanadium atom cation 5DKh
162 As Arsenic atomic 4SKh
163 As- Arsenic anion 3PKh
164 As+ Arsenic cation 3PKh
165 NH Imidogen 3Σ-C∞v
166 NH Imidogen 1Δ+C∞v
167 NH Imidogen 1Σ+C∞v
168 NH- Imidogen anion 2ΠC∞v
169 NH+ imidogen cation 2ΠC∞v
170 PH phosphorus monohydride 3Σ-C∞v
171 PH phosphorus monohydride 1ΔC∞v
172 PH- phosphorus monohydride anion 2ΠC∞v
173 PH+ phosphorus monohydride cation 2ΠC∞v
174 AsH Arsenic monohydride 3ΣC∞v
175 AsH Arsenic monohydride 1ΣC∞v
176 AsH+ Arsenic monohydride cation 2ΠC∞v
177 NH2 Amino radical 2B1C2v
178 NH2- amino anion 1A1C2v
179 NH2+ Amino cation 3B1C2v
180 NH2+ Amino cation 1A1C2v
181 PH2 Phosphino radical 2B1C2v
182 PH2- Phosphino anion 1A1C2v
183 PH2+ Phosphino cation 1A1C2v
184 AsH2 Arsenic dihydride 2A1C2v
185 AsH2+ Arsenic dihydride cation 1A1C2v
186 NH3 Ammonia 1A1C3v
187 NH3- Ammonia anion 2A1C3v
188 NH3+ ammonia cation 2A2"D3h
189 PH3 Phosphine 1A1C3v
190 PH3+ Phosphine cation 2A1C3v
191 AsH3 Arsine 1A1C3v
192 AsH3+ Arsine cation 2A1C3v
193 AsH4+ Arsonium   
194 NH4 Ammonium radical   
195 NH4+ ammonium cation 1A1Td
196 PH4 Phosphoranyl radical   
197 PH4+ phosphonium cation   
198 O Oxygen atom 3SKh
199 O- Oxygen atom anion 2PKh
200 O+ Oxygen atom cation 4SKh
201 S Sulfur atom 3PKh
202 S Sulfur atom   
203 S- Sulfur atom anion 2PKh
204 S+ Sulfur atom cation 4SKh
205 Se Selenium atom 3PKh
206 Se- Selenium atom anion 2PKh
207 Se+ Selenium atom cation 4SKh
208 OH Hydroxyl radical 2ΠC∞v
209 OH- hydroxide anion 1ΣC∞v
210 OH+ hydoxyl cation 3ΣC∞v
211 OH+ hydoxyl cation 3ΠC∞v
212 OH+ hydoxyl cation 1ΣC∞v
213 HS Mercapto radical 2ΠC∞v
214 HS- mercapto anion 1ΣC∞v
215 HS+ sulfur monohydride cation 3ΣC∞v
216 CrH Chromium hydride 6ΣC∞v
217 HSe Selenium monohydride 2ΠC∞v
218 HSe- selenium monohydride anion 1ΣC∞v
219 HSe+ selenium monohydride cation 3ΣC∞v
220 HSe+ selenium monohydride cation 1ΣC∞v
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 H2S Hydrogen sulfide 1A1C2v
227 H2S- Hydrogen sulfide anion 2A'Cs
228 H2S+ Hydrogen sulfide cation 2B1C2v
229 H2Se Hydrogen selenide 1A1C2v
230 H2Se+ Hydrogen selenide cation 2B1C2v
231 H3O+ hydronium cation 1A1C3v
232 H3S+ Sulfonium cation 1A1C3v
233 H3Se+ Hydrogen Selenide, protonated 1A1C3v
234 F Fluorine atom 2PKh
235 F- Fluorine atom anion 1SKh
236 F+ Fluorine atom cation 3SKh
237 F+ Fluorine atom cation 1DKh
238 Cl Chlorine atom 2PKh
239 Cl- Chlorine atom anion 1SKh
240 Cl+ Chlorine atom cation 3PKh
241 Cl+ Chlorine atom cation 1DKh
242 Br Bromine atom 2PKh
243 Br- Bromine atom anion 1SKh
244 Br+ Bromine atom cation 3PKh
245 DF Hydrofluoric acid-d 1ΣC∞v
246 HF Hydrogen fluoride 1ΣC∞v
247 HF- hydrogen fluoride anion 2ΣC∞v
248 HF+ hydrogen fluoride cation 2ΠC∞v
249 HCl Hydrogen chloride 1ΣC∞v
250 HCl- hydrogen chloride anion 2ΣC∞v
251 HCl+ hydrogen chloride cation 2ΠC∞v
252 HBr hydrogen bromide 1ΣC∞v
253 HBr- hydrogen bromide anion 2ΣC∞v
254 HBr+ hydrogen bromide cation 2ΠC∞v
255 H2F+ dihydrogen fluoride cation 1A1C2v
256 H2Cl+ dihydrogen monochloride cation 1A1C2v
257 H2Br+ protonated hydrogen bromide 2A1C2v
258 Ne Neon atom 1SKh
259 Ne Neon atom   
260 Ne- Neon atom anion 2SKh
261 Ne+ Neon atom cation 2PKh
262 Ar Argon atom 1SKh
263 Ar- Argon atom anion 2SKh
264 Ar+ Argon atom cation 2PKh
265 Kr Krypton atom 1SKh
266 Kr+ Krypton cation 2PKh
267 HeLi+ Helium Lithium cation   
268 NeH neon hydrogen 2ΣC∞v
269 NeH+ neon hydrogen cation 1ΣC∞v
270 ArH+ Argon hydride cation 1ΣC∞v
271 KrH+ Protonated Krypton 1ΣC∞v
272 H2Ar H2 Ar dimer 1ΣC∞v
273 Ni Nickel atom 3FKh
274 Li2 Lithium diatomic 1ΣgD∞v
275 Li2- lithium diatomic anion 2ΣuD∞h
276 Li2+ lithium diatomic cation 2ΣgD∞h
277 NaLi lithium sodium 1ΣC∞v
278 NaLi- lithium sodium anion 2ΣC∞v
279 NaLi+ lithium sodium cation 2ΣC∞v
280 LiK Lithium Potassium 1ΣC∞v
281 Na2 Sodium diatomic 1ΣgD∞h
282 Na2- sodium diatomic anion 2ΣuD∞h
283 Na2+ sodium diatomic cation 2ΣgD∞h
284 NaK Sodium Potassium 1ΣC∞v
285 NaK+ Sodium Potassium diatomic cation 1
286 K2 Potassium diatomic 1ΣgD∞h
287 Cu2 Copper diatomic 1ΣgD∞h
288 LiBe Lithium Beryllium 2ΣC∞v
289 LiMg Lithium magnesium 2ΣC∞v
290 NaBe Sodium Beryllium 2ΣC∞v
291 NaMg Sodium Magnesium 2ΣC∞v
292 Be2 Beryllium diatomic 1ΣgD∞h
293 Be2 Beryllium diatomic 3ΠgD∞h
294 Be2- Beryllium diatomic anion 2ΠuD∞h
295 Be2+ Beryllium diatomic cation 2ΣuD∞h
296 BeMg Beryllium Magnesium 1ΣC∞v
297 Mg2 Magnesium diatomic 1ΣgD∞h
298 Mg2- magnesium diatomic anion 2ΠUD∞h
299 Mg2+ magnesium diatomic cation 2ΣuD∞h
300 Ca2 Calcium diatomic 1ΣGD∞h
301 LiB Lithium boride 3ΠC∞v
302 LiAl Lithium Aluminum   
303 NaAl Sodium aluminum 1ΣC∞v
304 BeB Beryllium monoboride 2ΠC∞v
305 B2 Boron diatomic 3ΣgD∞h
306 B2 Boron diatomic 1ΣgD∞h
307 B2 Boron diatomic 5ΣuD∞h
308 B2- Boron diatomic anion 4ΣgD∞h
309 B2+ Boron diatomic cation 2ΠD∞h
310 BAl Boron Aluminum 3ΣC∞v
311 Al2 Aluminum diatomic 3ΣgD∞h
312 Al2 Aluminum diatomic 1ΣgD∞h
313 Al2- aluminum diatomic anion 4ΣgD∞h
314 Al2+ aluminum diatomic cation 2ΣgD∞h
315 AlGa Aluminum Gallium 3ΣC∞v
316 AlGa Aluminum Gallium 1ΣC∞v
317 Ga2 Gallium diatomic 3Piu 
318 HBBH Diborane(2) 3ΣGD∞h
319 LiBH4 Lithium borohydride 1A1C3v
320 B2H4 Diborane(4) D2d 1A1D2d
321 HBHHBH Diborane(4) C2V 1A1C2v
322 B2H6 Diborane 1AgD2h
323 B2H6+ Diborane cation   
324 Al2H6 dialane 1AGD2h
325 Ga2H6 digallane 1AGD2h
326 LiC Lithium Carbide 4ΣC∞v
327 BeC Beryllium Carbide 3Σ-C∞v
328 BeC Beryllium Carbide   
329 CaC Calcium monocarbide   
330 BC boron monocarbide 4Σ-C∞v
331 BC boron monocarbide 2ΠC∞v
332 BC- boron monocarbide anion 3ΠuC∞v
333 BC- boron monocarbide anion 1Σg+C∞v
334 BC+ boron monocarbide cation 3ΣC∞v
335 BC+ boron monocarbide cation 1ΣC∞v
336 AlC Aluminum carbide 4ΣC∞v
337 BSi Boron silicide 4ΣC∞v
338 BSi Boron silicide 2ΣC∞v
339 C2 Carbon diatomic 1Σg+D∞h
340 C2 Carbon diatomic 3ΠuD∞h
341 C2- carbon diatomic anion 2ΣgD∞h
342 C2+ carbon diatomic cation 4ΣgD∞h
343 C2+ carbon diatomic cation 2ΠD∞h
344 SiC silicon monocarbide 3ΣC∞v
345 SiC silicon monocarbide 1ΣC∞v
346 SiC- silicon monocarbide anion 2ΣgC∞v
347 SiC+ silicon monocarbide cation 2ΠC∞v
348 Si2 Silicon diatomic 3ΣgD∞h
349 Si2 Silicon diatomic 1ΣgD∞h
350 Si2- silcon diatomic anion 2ΣgD∞h
351 Si2+ silcon diatomic cation 2ΠD∞h
352 GeC Germanium monocarbide 1ΣC∞v
353 GeC Germanium monocarbide   
354 SiGe Silicon Germanium   
355 Ge2 Germanium diatomic 3ΣgD∞h
356 Ge2 Germanium diatomic 1ΣGD∞h
357 C2H Ethynyl radical 2ΣC∞v
358 C2H- Ethynyl anion 1ΣC∞v
359 C2H+ Ethynyl cation 3ΠC∞v
360 C2H+ Ethynyl cation 1ΣC∞v
361 ZnCH2 Zinc methylene 3B1C2v
362 ZnCH2 Zinc methylene 1A1C2v
363 ZnCH2 Zinc methylene 1A'Cs
364 C2H2 Acetylene 1ΣgD∞h
365 C2H2+ acetylene cation 2ΠuD∞h
366 C2H2+ acetylene cation   
367 CCH2 vinylidene 1A1C2v
368 CCH2 vinylidene 3B2C2v
369 H2CC- vinylidene anion   
370 HCCH- acetylene anion   
371 Si2H2 disilyne   
372 Si2H2 disilyne   
373 Si2H2 disilyne   
374 CH3Li methyl lithium 1A1C3v
375 CuCH3 monomethyl copper 1A1C3v
376 ZnCH3 Zinc monomethyl 2A1C3v
377 CH2BH methyleneborane 1A1C2v
378 C2H3 vinyl 2A'Cs
379 C2H3- vinyl anion 1A'Cs
380 C2H3+ vinyl cation 1A1C2V bridging H
381 C2H3+ vinyl cation 1A1C2V HCCH2
382 C2H4 Ethylene 1AgD2h
383 C2H4- Ethylene anion 2B2gD2h
384 C2H4- Ethylene anion 2AgC2h
385 C2H4+ Ethylene cation 2B3uD2h
386 C2H4+ Ethylene cation 2B3D2
387 CH3CH methylmethylene 3A"Cs
388 CH2SiH2 silaethylene 1A1C2v
389 Si2H4 Disilene   
390 Si2H4 Disilene   
391 Si2H4 Disilene   
392 CH3BH2 methylborane 1A'Cs
393 C2H5 Ethyl radical 2A'Cs
394 C2H5- Ethyl anion 1A'Cs
395 C2H5+ Ethyl cation 1A1C2v
396 C2H6 Ethane 1A1gD3d
397 C2H6 Ethane 1A1'D3h
398 C2H6+ ethane cation 2BgC2h
399 C2H6+ ethane cation 2AgCi
400 CH3SiH3 methyl silane 1A1C3
401 Si2H6 disilane 1EuD3d
402 GeH3CH3 methyl germane 1A1C3v
403 C2H7+ Ethane, protonated 1AC2
404 LiN Lithium Nitride 3ΣC∞v
405 LiN Lithium Nitride 1ΣC∞v
406 LiN+ Lithium Nitride cation 4ΣC∞v
407 LiP Lithium monophosphide   
408 LiP Lithium monophosphide   
409 BeN Beryllium mononitride 4ΣC∞v
410 BeN Beryllium mononitride 2ΠC∞v
411 BeN- Beryllium mononitride anion 1ΣC∞v
412 BeN+ Beryllium mononitride cation 3ΣC∞v
413 BeN+ Beryllium mononitride cation 1ΣC∞v
414 MgN Magnesium Nitride   
415 MgN Magnesium Nitride   
416 BN- boron nitride anion 2ΣC∞v
417 AlN- aluminum mononitride anion 2ΣC∞v
418 AlN+ aluminum mononitride cation 2ΠC∞v
419 BP Boron monophosphide 3ΠC∞v
420 BP Boron monophosphide 1ΣC∞v
421 AlP Aluminum monophosphide 3ΣC∞v
422 AlP Aluminum monophosphide 3ΠC∞v
423 AlP Aluminum monophosphide 1ΣC∞v
424 GaN Gallium mononitride 3ΠC∞v
425 GaN Gallium mononitride 1ΣC∞v
426 GaP Gallium monophosphide 3ΣC∞v
427 GaP Gallium monophosphide 1ΣC∞v
428 GaAs Gallium arsenide 3Π 
429 GaAs Gallium arsenide 1Σ 
430 BN boron nitride 3ΠC∞v
431 BN boron nitride 1ΣC∞v
432 BN+ boron nitride cation 2ΠC∞v
433 AlN Aluminum nitride 3ΠiC∞v
434 AlN Aluminum nitride 1ΣC∞v
435 CN Cyano radical 2ΣC∞v
436 CN- cyanide anion 1ΣC∞v
437 CN+ Cyano cation 1ΣC∞v
438 CP- carbon monophosphide anion 1ΣC∞v
439 CP+ carbon monophosphide cation 3ΣC∞v
440 CP+ carbon monophosphide cation 1ΣC∞v
441 SiN Silicon nitride 2ΣC∞v
442 SiN- silicon mononitride anion 1ΣC∞v
443 SiN+ silicon mononitride cation 3ΠC∞v
444 SiP Silicon monophosphide 2ΠC∞v
445 SiP- Silicon monophosphide anion 1ΣC∞v
446 SiP+ Silicon monophosphide cation 3ΣC∞v
447 SiP+ Silicon monophosphide cation 1ΣC∞v
448 N2 Nitrogen diatomic 1ΣgD∞h
449 N2 Nitrogen diatomic   
450 N2- nitrogen diatomic anion 2ΠgD∞h
451 N2+ diatomic nitrogen cation 2ΣgD∞h
452 PN Phosphorus mononitride 1ΣC∞v
453 PN- phosphorus nitride anion 2ΠC∞v
454 PN+ phosphorus nitride cation 2ΠC∞v
455 P2 Phosphorus diatomic 1ΣgD∞h
456 P2- phosphorus diatomic anion 2ΠgD∞h
457 P2+ phosphorus diatomic cation 2ΠUD∞h
458 AsN Arsenic mononitride 1ΣC∞v
459 AsP Arsenic monophosphide 1ΣC∞v
460 As2 Arsenic diatomic 1ΣgD∞h
461 HNB hydrogen nitrogen boron 2ΣC∞v
462 HNC hydrogen isocyanide 1ΣC∞v
463 HCN Hydrogen cyanide 1ΣC∞v
464 HCN- Hydrogen cyanide anion 2A'Cs
465 HCN+ hydrogen cyanide cation 2ΠC∞v
466 HNC+ hydrogen isocyanide cation   
467 HCP Phosphaethyne 1ΣC∞v
468 HCP+ Phosphaethyne cation   
469 NNH Dinitrogen monohydride 2A'Cs
470 NNH+ Dinitrogen monohydride cation 1ΣC∞v
471 HPO Hydrogen phosphorus oxide 1A'Cs
472 LiNH2 lithium amide   
473 HBNH Boranimine 1ΣC∞v
474 CNH2 Aminomethylidyne radical 2B2C2v
475 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
476 H2CN Dihydrogen cyanide radical 2B2C2v
477 H2CN+ hydrocyanonium cation 1A1C2v
478 HCNH methyleneazane 2A'CS cis
479 HCNH methyleneazane 2A'CS trans
480 HCNH+ N-protonated HCN 1ΣC∞v
481 H2NN Isodiazene   
482 N2H2 (E)-diazene 1AgC2h
483 N2H2 (Z)-Diazene 1A1C2v
484 N2H2+ trans-diazene cation 2AGC2h
485 CH2NH Methanimine 1A'Cs
486 CH2NH+ Methanimine cation   
487 CHNH2 aminomethylene   
488 CHNH2+ Aminocarbene cation   
489 CH2PH Phosphaethene 1A'Cs
490 BH2NH2 Boranamine   
491 CH2NH2+ methyleneamine cation 1A1C2v
492 N2H4 Hydrazine 1AC2
493 N2H4+ hydrazine cation 2AGC2h
494 P2H4 Diphosphine 1AC2
495 CH3NH2 methyl amine 1A'Cs
496 CH3NH2+ methyl amine cation 2A'Cs
497 CH3PH2 Methyl phosphine 1A'Cs
498 SiH3NH2 Silane, amino   
499 N2H5+ protonated hydrazine 1A'Cs
500 BH3PH3 borane phosphine   
501 BH3NH3 borane ammonia 1A1C3v
502 CH3NH3 methyl ammonium radical 2A1C3v
503 CH3NH3+ protonated methylamine 1A1C3v
504 CH3PH3+ methyl phosphine, protonated 1A1C3v
505 NH3NH3 Ammonia Dimer 1AgC2h
506 NH3NH3 Ammonia Dimer 1A'Cs
507 N2H7+ ammonia ammonium dimer   
508 LiO lithium oxide 2ΣC∞v
509 LiO- lithium oxide anion 1ΣC∞v
510 LiO- lithium oxide anion 3ΣC∞v
511 LiO+ lithium oxide cation 3ΣC∞v
512 LiO+ lithium oxide cation 1ΣC∞v
513 LiS Lithium monosulfide 2ΠC∞v
514 LiS+ Lithium sulfide cation 3ΣC∞v
515 NaO sodium monoxide 2ΣC∞v
516 NaO- sodium oxide anion 1ΣC∞v
517 NaO+ sodium oxide cation 3ΣC∞v
518 KO Potassium monoxide 2ΣC∞v
519 KO+ Potassium monoxide cation 3ΣC∞v
520 NaS Sodium sulfide 2ΠC∞v
521 CuO Copper Monoxide 2ΠC∞v
522 LiSe Lithium monoselenide   
523 BeO beryllium oxide 1ΣC∞v
524 BeO- Beryllium monoxide anion 2ΣC∞v
525 BeO+ Beryllium monoxide cation 2ΠC∞v
526 BeS beryllium sulfide 1ΣC∞v
527 MgO magnesium oxide 1Σ+C∞v
528 MgO- magnesium oxide anion 2ΣC∞v
529 MgO+ magnesium oxide cation 2ΠC∞v
530 CaO Calcium monoxide 1ΣC∞v
531 MgS magnesium sulfide 1ΣC∞v
532 MgS- magnesium sulfide anion 2ΣC∞v
533 MgS+ magnesium sulfide cation 2ΠC∞v
534 CaS Calcium sulfide 1ΣC∞v
535 ZnO zinc monoxide 1ΣC∞v
536 ZnS Zinc sulfide 1Σ+C∞v
537 BeS- Beryllium monosulfide anion 2ΣC∞v
538 BeS+ Beryllium monosulfide cation 2ΠC∞v
539 BO boron monoxide 2ΣC∞v
540 BO- boron monoxide anion 1ΣC∞v
541 AlO Aluminum monoxide 2ΣC∞v
542 AlO- Aluminum monoxide anion 1ΣC∞v
543 AlO+ aluminum monoxide cation 1ΣC∞v
544 BS boron sulfide 2ΣC∞v
545 BS- boron monosulfide anion 1ΣC∞v
546 BS+ boron monosulfide cation 1ΣC∞v
547 AlS Aluminum sulfide 2ΣC∞v
548 AlS- aluminum monosulfide anion 1ΣC∞v
549 AlS+ aluminum monosulfide cation 1ΣC∞v
550 ScO Scandium monoxide 2ΣC∞v
551 GaO Gallium monoxide 2ΣC∞v
552 GaS Gallium monosulfide   
553 BO+ boron monoxide cation 1ΣC∞v
554 CO Carbon monoxide 1ΣC∞v
555 CO Carbon monoxide 3ΠC∞v
556 CO- carbon monoxide anion 2ΠC∞v
557 CO+ carbon monoxide cation 2ΣC∞v
558 CS carbon monosulfide 1ΣC∞v
559 CS- carbon monosulfide anion 2ΠC∞v
560 CS+ carbon monosulfide cation 2ΣC∞v
561 SiO Silicon monoxide 1ΣC∞v
562 SiO- silicon monoxide anion 2ΠC∞v
563 SiO+ silicon monoxide cation 2ΣC∞v
564 SiS silicon monosulfide 1ΣC∞v
565 SiS- silicon monosulfide anion 2ΠC∞v
566 SiS+ silicon monosulfide cation 2ΣC∞v
567 TiO Titanium monoxide 3ΔC∞v
568 CSe Carbon monoselenide 1ΣC∞v
569 CSe- Carbon monoselenide anion 2ΠC∞v
570 GeO Germanium monoxide 1ΣC∞v
571 GeS Germanium monosulfide 1ΣC∞v
572 SiSe Silicon Monoselenide   
573 SiSe+ Silicon Monoselenide cation   
574 GeSe Germanium monoselenide   
575 NO Nitric oxide 2ΠC∞v
576 NO- nitric oxide anion 3ΣC∞v
577 NO- nitric oxide anion 1ΔC∞v
578 NO+ nitric oxide cation 1ΣC∞v
579 NS Mononitrogen monosulfide 2ΠC∞v
580 NS- nitrogen sulfide anion 3ΣC∞v
581 NS- nitrogen sulfide anion 1ΣC∞v
582 NS+ nitrogen sulfide cation 1ΣC∞v
583 PO Phosphorus monoxide 2ΠC∞v
584 PO- phosphorus monoxide anion 3ΣC∞v
585 PO+ phosphorus monoxide cation 1ΣC∞v
586 PS phosphorus sulfide 2ΣC∞v
587 PS- phosphorus monosulfide anion 3ΣC∞v
588 PS- phosphorus monosulfide anion 1ΣC∞v
589 PS+ phosphorus monosulfide cation 1ΣC∞v
590 VO Vanadium monoxide 4Σ- 
591 AsO Arsenic monoxide 2ΠC∞v
592 NSe Nitrogen monoselenide 2ΠC∞v
593 AsS Arsenic monosulfide 2ΠC∞v
594 PSe Phosphorus monoselenide 2ΠC∞v
595 AsSe Arsenic monoselenide 2ΠC∞v
596 O2 Oxygen diatomic 3ΣgD∞h
597 O2 Oxygen diatomic 1ΔgD∞h
598 O2- oxygen diatomic anion 2ΠD∞h
599 O2-- dioxygen dianion   
600 O2+ diatomic oxygen cation 2ΠgD∞h
601 SO Sulfur monoxide 3ΣC∞v
602 SO Sulfur monoxide 1ΣC∞v
603 SO- sulfur monoxide anion 2ΠC∞v
604 SO+ sulfur monoxide cation 2ΠC∞v
605 S2 Sulfur diatomic 3ΣgD∞h
606 S2 Sulfur diatomic 1ΣD∞h
607 S2- sulfur diatomic anion 2ΠD∞h
608 S2+ sulfur diatomic cation 2ΠD∞h
609 SeO Selenium monoxide 3ΣC∞v
610 SeO Selenium monoxide 1?C∞v
611 SeO- selenium monoxide anion 2ΠC∞v
612 SeO+ selenium monoxide cation 2ΠC∞v
613 SeS Selenium monosulfide 3ΣC∞v
614 SeS- selenium monosulfide anion 2ΠC∞v
615 SeS+ selenium monosulfide cation 2ΠC∞v
616 Se2 Selenium diatomic 3ΣgD∞h
617 Se2 Selenium diatomic 1Σg+D∞h
618 Se2- selenium diatomic anion 2ΠD∞h
619 Se2+ selenium diatomic cation 2ΠgD∞h
620 LiOH lithium hydroxide 1ΣC∞v
621 NaOH sodium hydroxide 1ΣC∞v
622 KOH Potassium hydroxide 1ΣC∞v
623 BeOH beryllium monohydroxide 2A'Cs
624 MgOH magnesium hydroxide 2A'Cs
625 CaOH Calcium monohydroxide 2Σ+C∞v
626 HBO Boron hydride oxide 1ΣC∞v
627 HBS hydrogen boron sulfide 1ΣC∞v
628 COH Hydroxymethylidyne   
629 COH+ Carbon Monoxide, protonated 1ΣC∞v
630 HCO Formyl radical 2A'Cs
631 HCO- formyl anion 1A'Cs
632 HCO+ Formyl cation 1ΣC∞v
633 HCS Thioformyl radical 2A'Cs
634 HCS- Thioformyl anion 1A'Cs
635 HCS+ Thioformyl cation 1ΣC∞v
636 HNO Nitrosyl hydride 1A'Cs
637 HNO- Nitrosyl hydride anion 2A"Cs
638 HNO+ Nitrosyl hydride cation 2A'Cs
639 NOH Hydroxyimidogen 3A"Cs
640 NOH+ O-protonated nitric oxide 2A'Cs
641 HNS Sulfur imide 1A'Cs
642 HNS- Sulfur imide anion 2ACs
643 HO2 Hydroperoxy radical 2A"Cs
644 HO2- Hydroperoxy anion 1A'Cs
645 HO2+ Hydroperoxy cation 3A"Cs
646 HO2+ Hydroperoxy cation 1A'Cs
647 HSO+ Sulfur Monoxide, S-protonated   
648 SOH Sulfur Hydroxide   
649 SOH+ Sulfur Monoxide, protonated   
650 HS2 Thiosulfeno radical 2A"Cs
651 H2CO Formaldehyde 1A1C2v
652 H2CO- formaldehyde anion 2A'Cs
653 H2CO- formaldehyde anion   
654 H2CO+ formaldehyde cation 2B2C2v
655 HOCH hydroxycarbene 1A'CS trans
656 HOCH hydroxycarbene 1A'CS cis
657 H2CS Thioformaldehyde 1A1C2v
658 H2CS- thioformaldehyde anion   
659 H2CS- thioformaldehyde anion   
660 H2CS+ thioformaldehyde cation 2B2C2v
661 H2CSe Selenoformaldehyde   
662 H2NO nitroxide 2B1C2v
663 H2NO nitroxide 2A'Cs
664 H2O2 Hydrogen peroxide 1AC2
665 H2O2 Hydrogen peroxide 1AgC2h
666 H2O2+ Hydrogen peroxide cation 2BgC2h
667 H2O2+ Hydrogen peroxide cation 2A1C2v
668 H2OO water oxide   
669 HOSH hydrogen thioperoxide   
670 H2S2 Disulfane 1AC2
671 H2S2+ hydrogen disulfide cation 2BgC2h
672 H2Se2 hydrogen diselenide   
673 CH2OH Hydroxymethyl radical 2AC1
674 CH2OH+ hydroxymethyl cation 1A'Cs
675 CH3O Methoxy radical 2A'C1
676 CH3O- methoxy anion 1A1C3v
677 CH3O+ Methoxy cation 3A1C3v
678 CH3S thiomethoxy 2A'C3v
679 H2CSH+ Thioformaldehyde, protonated 1A'Cs
680 NH2OH hydroxylamine 1A'Cs
681 NH2OH+ Hydroxylamine cation   
682 NH3O Ammonia Oxide 1A1C3v
683 H2POH Phosphinous acid 1A1'CS trans
684 H2POH Phosphinous acid 1A1'CS cis
685 H3PO Phosphine oxide 1A1C3v
686 NH2SH Thiohydroxylamine   
687 NH2SH Thiohydroxylamine   
688 NH3S sulfidoazane   
689 H3O2+ hydrogen peroxide, protonated 1A'Cs
690 CH3OH Methyl alcohol 1A'Cs
691 CH3OH- Methyl alcohol anion 2A'Cs
692 CH3OH- Methyl alcohol anion 2A'CS eclipsed
693 CH3OH+ Methyl alcohol cation 2A"Cs
694 CH3OH+ Methyl alcohol cation 2AC1
695 CH3SH Methanethiol 1A'Cs
696 CH3SH+ Methanethiol cation 2A"Cs
697 SiH3OH silanol   
698 CH3SeH Methane selenol 1A'Cs
699 NH2OH2+ protonated hydroxylamine   
700 NH3OH+ N-protonated hydroxylamine   
701 H2OH2O water dimer 1A'Cs
702 CH3OH2+ Methanol, protonated 1A'Cs
703 CH3SH2+ protonated methylsulfide 1A'Cs
704 H2ONH3 Water Ammonia Dimer 1A'C1
705 H5O2+ Dihydroxonium ion 1AC2
706 LiF lithium fluoride 1ΣC∞v
707 LiCl lithium chloride 1ΣC∞v
708 LiCl- lithium chloride anion 2ΣC∞v
709 LiCl+ lithium chloride cation 2ΠC∞v
710 NaF sodium fluoride 1ΣC∞v
711 NaF- sodium fluoride anion 2ΣC∞v
712 NaF+ sodium fluoride cation 2ΣC∞v
713 KF Potassium Fluoride 1ΣC∞v
714 NaCl Sodium Chloride 1ΣC∞v
715 NaCl- sodium chloride anion 2ΣC∞v
716 NaCl+ sodium chloride cation 2ΠC∞v
717 KCl Potassium Chloride 1ΣC∞v
718 CuF Copper monofluoride 1ΣC∞v
719 LiBr Lithium Bromide 1ΣC∞v
720 LiBr- lithium bromide anion 2ΣC∞v
721 LiBr+ lithium bromide cation 2ΠC∞v
722 CuCl Copper monochloride 1ΣC∞v
723 NaBr Sodium Bromide 1ΣC∞v
724 NaBr- sodium bromide anion 2ΣC∞v
725 NaBr+ sodium bromide cation 2ΠC∞v
726 KBr Potassium Bromide 1ΣC∞v
727 LiF- lithium fluoride anion 2ΣC∞v
728 LiF+ lithium fluoride cation 2ΠC∞v
729 BeF Beryllium monofluoride 2ΣC∞v
730 BeF- Beryllium monofluoride anion 1ΣC∞v
731 BeF+ Beryllium monofluoride cation 1ΣC∞v
732 BeCl beryllium monochloride 2ΣC∞v
733 MgF Magnesium monofluoride 2ΣC∞v
734 MgF- magnesium fluoride anion 1ΣC∞v
735 MgF+ magnesium fluoride cation 1ΣC∞v
736 CaF Calcium monofluoride 2ΣC∞v
737 MgCl magnesium monochloride 2ΣC∞v
738 MgCl- magnesium monochloride anion 1ΣC∞v
739 MgCl+ magnesium monochloride cation 1ΣC∞v
740 CaCl calcium monochloride 2ΣC∞v
741 TiCl Titanium Monochloride 4ΣC∞v
742 ZnF Zinc monofluoride 2ΣC∞v
743 ZnCl Zinc monochloride 2ΣC∞v
744 CaBr Calcium monobromide   
745 BeCl- beryllium monochloride anion 1ΣC∞v
746 BeCl+ beryllium monochloride cation 1ΣC∞v
747 BF Boron monofluoride 1ΣC∞v
748 BF- Boron monofluoride anion 2ΠC∞v
749 BF+ Boron monofluoride cation 2ΣC∞v
750 AlF Aluminum monofluoride 1Σ+C∞v
751 AlF- Aluminum monofluoride anion 2ΠC∞v
752 AlF+ Aluminum monofluoride cation 2ΣC∞v
753 BCl boron monochloride 1ΣC∞v
754 BCl- boron monochloride anion 2ΠC∞v
755 BCl+ boron monochloride cation 2ΣC∞v
756 AlCl Aluminum monochloride 1ΣC∞v
757 AlCl- aluminum monochloride anion 2ΠC∞v
758 AlCl+ aluminum monochloride cation 2ΣC∞v
759 BBr Boron monobromide 1ΣC∞v
760 GaF Gallium monofluoride 1ΣC∞v
761 GaF+ Gallium monofluoride cation 2ΣC∞v
762 AlBr Aluminum monobromide   
763 GaCl Gallium monochloride 1ΣGC∞v
764 GaCl+ Gallium monochloride cation 2ΣC∞v
765 GaBr Gallium monobromide   
766 CF Fluoromethylidyne 2ΠC∞v
767 CF- carbon monofluoride anion 3ΣC∞v
768 CF- carbon monofluoride anion 1ΣC∞v
769 CF+ carbon monofluoride cation 1ΣC∞v
770 CCl carbon monochloride 2ΠC∞v
771 CCl- carbon monochloride anion 3ΣC∞v
772 CCl+ carbon monochloride cation 1ΣC∞v
773 SiF silicon monofluoride 2ΠC∞v
774 SiF- silicon monofluoride anion 3ΣC∞v
775 SiF+ silicon monofluoride cation 1ΣC∞v
776 SiCl Clorosilylidyne 2ΠC∞v
777 SiCl- silicon monochloride anion 3ΣC∞v
778 SiCl+ silicon monochloride cation 1ΣC∞v
779 CBr Carbon monobromide 2ΠC∞v
780 GeF Germanium monofluoride 2ΠC∞v
781 GeF+ Germanium monofluoride cation 1ΣC∞v
782 GeCl Germanium monochloride 2ΠC∞v
783 GeCl+ Germanium monochloride cation   
784 SiBr Silicon monobromide 2ΠC∞v
785 SiBr+ Silicon monobromide cation   
786 NF nitrogen fluoride 3ΣC∞v
787 NF nitrogen fluoride 1ΣC∞v
788 NF- nitrogen monofluorine anion 2ΠC∞v
789 NF+ nitrogen monofluoirde cation 2ΠC∞v
790 NCl nitrogen monochloride 3ΣC∞v
791 NCl nitrogen monochloride 1ΣC∞v
792 NCl- nitrogen monochloride anion 2ΠC∞v
793 NCl+ nitrogen monochloride cation 2ΠC∞v
794 PF phosphorus monofluoride 3ΣC∞v
795 PF phosphorus monofluoride 1ΔC∞v
796 PF- phosphorus monofluoride anion 2ΠC∞v
797 PF+ phosphorus monofluoride cation 2ΠC∞v
798 PCl phosphorus chloride 3ΣC∞v
799 PCl phosphorus chloride 1ΣC∞v
800 PCl- phosphorus monochloride anion 2ΠC∞v
801 PCl+ phosphorus monochloride cation 2ΠC∞v
802 AsF Arsenic monofluoride 3ΣC∞v
803 AsF Arsenic monofluoride 1ΔC∞v
804 NBr nitrogen monobromide 3Σ-C∞v
805 AsCl Arsenic monochloride 3ΣC∞v
806 PBr Phosphorus monobromide   
807 FO Oxygen monofluoride 2ΠC∞v
808 FO- flourine oxide anion 1ΣC∞v
809 FO+ fluorine monoxide cation 3ΣC∞v
810 ClO Monochlorine monoxide 2ΠC∞v
811 ClO- chlorine monoxide anion 1ΣC∞v
812 ClO+ chlorine monoxide cation 3ΣC∞v
813 ClO+ chlorine monoxide cation 1ΣC∞v
814 SF Monosulfur monofluoride 2ΠC∞v
815 SF- sulfur monofluoride anion 1ΣC∞v
816 SF+ sulfur monofluoride cation 3ΣC∞v
817 SF+ sulfur monofluoride cation 1ΣC∞v
818 SCl sulfur monochloride 2ΠC∞v
819 SCl- sulfur monochloride anion 1ΣC∞v
820 SCl+ sulfur monochloride cation 3ΣgC∞v
821 SCl+ sulfur monochloride cation 1ΣC∞v
822 BrO Bromine monoxide 2ΠC∞v
823 BrO- Bromine monoxide anion 1ΣC∞v
824 BrO+ Bromine monoxide cation   
825 SeF Selenium monofluoride 2ΠC∞v
826 SBr Sulfur monobromide radical   
827 SBr+ Sulfur monobromide cation   
828 SeCl Selenium monochloride 2ΠC∞v
829 SeBr Selenium monobromide   
830 BrCl Bromine monochloride 1ΣC∞v
831 F2 Fluorine diatomic 1ΣgD∞h
832 F2- flourine diatomic anion 2ΣuD∞h
833 F2+ flourine diatomic cation 2ΠgD∞h
834 ClF Chlorine monofluoride 1Σ+C∞v
835 ClF- clorine monofluoride anion 2ΣC∞v
836 ClF+ clorine monofluoride cation 2ΠC∞v
837 Cl2 Chlorine diatomic 1ΣgD∞h
838 Cl2- chlorine diatomic anion 2ΣuD∞h
839 Cl2+ chlorine diatomic cation 2ΠgD∞h
840 BrF Bromine monofluoride 1ΣC∞v
841 BrF- bromine fluoride anion 2ΣC∞v
842 BrF+ bromine fluoride cation 2ΠC∞v
843 BrCl- bromine chloride anion 2ΣC∞v
844 BrCl+ bromine chloride cation 2ΠC∞v
845 Br2 Bromine diatomic 1ΣgD∞h
846 Br2- bromine diatomic anion 2ΣuD∞h
847 Br2+ bromine diatomic cation 2ΠgD∞h
848 HCF Fluoromethylene 1A'Cs
849 HCF Fluoromethylene 3A"Cs
850 HCCl Chloromethylene 1A'Cs
851 HCCl Chloromethylene 3A"Cs
852 HSiF fluorosilylene   
853 HSiCl Chlorosilylene   
854 HSiBr monobromosilylene   
855 CHBr bromomethylene 1A'Cs
856 CHBr bromomethylene 3A"Cs
857 HOF Hypofluorous acid 1A'Cs
858 DOCl Hypochlorous acid-d 1A'Cs
859 HOCl hypochlorous acid 1A'Cs
860 HOCl+ hypochlorous acid cation   
861 HOBr Hypobromous acid 1A'Cs
862 HOBr+ Hypobromous acid cation 2A"Cs
863 F2H+ Fluorine, protonated 1A'Cs
864 FHF- Hydrogen difluoride anion 1ΣgD∞h
865 ClFH+ Chlorine fluoride, F-protonated   
866 FClH+ Chlorine fluoride, Cl-protonated   
867 Cl2H+ Chlorine, protonated 1A'Cs
868 CH2Br bromomethyl radical 2A'Cs
869 CH2Br bromomethyl radical   
870 CH2F fluoromethyl radical 2ACs
871 CH2F+ fluoromethyl cation   
872 CH2Cl+ chloromethyl cation   
873 CH2Cl chloromethyl radical 2A'Cs
874 CH2Cl chloromethyl radical 2B1C2v
875 NH2F monofluoroamine 1A'Cs
876 NH2Cl chloramine 1A'Cs
877 CH3F+ methyl fluoride cation   
878 CD3F methylfluoride-d3 1A1C3v
879 CH3F Methyl fluoride 1A1C3v
880 CD3Cl methyl chloride d3 1A1C3v
881 CH3Cl Methyl chloride 1A1C3v
882 SiH3F monofluorosilane 1A1C3v
883 SiH3Cl chlorosilane 1A1C1
884 CH3Br methyl bromide 1A1C3v
885 GeH3F monofluorogermane   
886 GeH3Cl monochlorogermane   
887 SiH3Br bromosilane 1A1C3v
888 NH3Cl+ protonated monochloroammonia   
889 CH3ClH+ methyl chloride, protonated   
890 NH4Cl Ammonium chloride   
891 LiNe+ Lithium Neon cation   
892 Ne2 Neon diatomic 1ΣgD∞h
893 Ne2+ Neon diatomic cation 2ΣuD∞h
894 Ar2 Argon diatomic 1SgD∞h
895 Ar2+ Argon diatomic cation 2ΣuD∞h
896 Li3 Lithium trimer 2B2C2v
897 Li3+ Lithium trimer cation 1A1'D3h
898 C3 carbon trimer 1ΣgD∞h
899 C3+ carbon trimer cation 2ΣuD∞h
900 SiC2 Silicon dicarbide   
901 C3H3 cyclopropenyl radical 2A'Cs
902 C3H3 Propargyl radical 2B1Cs
903 C3H3- Propargyl anion 1A'Cs
904 C3H3+ cyclopropenyl cation 1A1D3h
905 C3H3+ Propargyl cation 1A1C2v
906 C3H4 cyclopropene 1A1C2v
907 CH2CCH2 allene 1A1D2d
908 CH3CCH propyne 1A'C3v
909 C3H5 Allyl radical 2A2C2v
910 C3H5+ Allyl cation 1A1C2v
911 CH3CHCH 1-propenyl radical 2A'Cs
912 Zn(CH3)2 dimethyl zinc 1A1'D3h
913 C3H6 Cyclopropane 1A1'D3h
914 CH2CHCH3 Propene 1A'Cs
915 C3H7 n-Propyl radical 2A"C1
916 C3H7+ cyclopropane, protonated   
917 CH3CHCH3 Isopropyl radical 2AC2
918 CH3CHCH3+ Isopropyl cation 1AC2
919 C3H8 Propane 1A1C2v
920 SiH2(CH3)2 dimethylsilane 1A1C2v
921 Si3H8 trisilane   
922 LiCN lithium cyanide 1ΣC*V LiCN
923 LiCN lithium cyanide 1A'Cs
924 LiCN lithium cyanide 1ΣC*V LiNC
925 NaCN Sodium Cyanide 1ΣC∞v
926 NaCN Sodium Cyanide 1ACs
927 KCN Potassium cyanide 1ΣC∞v
928 KCN Potassium cyanide 1A'Cs
929 CuCN Copper cyanide 1ΣC∞v
930 CuCN Copper cyanide 3ΠCs
931 ZnCN Zinc monocyanide 2ΣC∞v
932 ZnNC Zinc isocyanide 2ΣC∞v
933 AlCN Aluminum monocyanide   
934 AlNC Aluminum isocyanide   
935 CN2 3H-Diazirin-3-ylidene 1A1C2v
936 CNN Diazocarbene   
937 NCN Cyanoimidogen 3ΣgD∞h
938 NCN Cyanoimidogen 1ΣgD∞h
939 N3 azide radical 2ΠgD∞h
940 N3- azide anion 1ΣGD∞h
941 N3+ azide cation 3ΣgD∞h
942 N3+ azide cation 3ΣC∞v
943 HCCN cyanomethylene 3A"Cs
944 HCCN cyanomethylene   
945 HCNN diazomethyl radical   
946 HN3 hydrogen azide 1A'Cs
947 HN3+ Hydrazoic acid cation   
948 HNCNH diiminomethane 1AC2
949 CH2N2 diazirine 1A1C2v
950 CH2NN diazomethane 1A1C2v
951 NH2CN cyanamide 1A'Cs
952 NH2CN cyanamide 1A1C2v
953 HNNNH+ 1,2-Triazadienium   
954 NH2NN+ hydrazoic acid, protonated   
955 CH3CN Acetonitrile 1A1C3v
956 CH3CN- acetonitrile anion 2EC3v
957 CH3CN+ Acetonitrile cation 2A"Cs
958 CH3NC methyl isocyanide 1A1C3v
959 CHNCH2 2H-Azirine   
960 CHNHCH 1H-Azirine   
961 H2CCNH Ethenimine   
962 H2CNCH methyleneaminomethylene   
963 HCCNH2 Ethynamine   
964 HCNCH2+ 2H-Azirine cation   
965 HNCNH2+ diiminomethane, protonated 1A'Cs
966 NCNH3+ Cyanamide, protonated 1A1C3v
967 NH2CNH+ cyanamide, cn protonated   
968 NH3CN+ cyanamide, amine protonated   
969 CH2CHNH vinylazine 2A"CS cis
970 CH2CHNH vinylazine 2A"CS trans
971 CH3CHN methylmethaniminyl radical 2A'Cs
972 NHCHNH2 aminomethanimine 1AC1
973 C2H5N Aziridine 1A'C1
974 CH2CHNH2 aminoethene 1AC1
975 CH2NCH3 N-methylmethanimine 1A'Cs
976 CH3CHNH ethanimine 1A'CS NH up
977 CH3CHNH ethanimine 1A'CS NH down
978 C2H5NH+ Protonated Aziridine 1A1C2v
979 C2H6N+ aziridine, protonated 1A1C2v
980 NH2CH2NH2 diaminomethane 1A1C2v
981 CH3CH2NH2 Ethylamine 1A'Cs
982 CH3CH2NH2 Ethylamine   
983 CH3NHCH3 Dimethylamine 1A'Cs
984 CH3PHCH3 dimethylphosphine 1A'Cs
985 (CH3)2NH2+ dimethylammonium cation 1A1C2v
986 CH3CH2NH3+ ethylamine, protonated 1A'Cs
987 Li2O+ dilithium oxide cation 2ΠD∞h
988 Li2S dilithium sulfide 1A1C2v
989 Na2O disodium monoxide 1ΣgLinear
990 LiO2 Lithium dioxide   
991 NaO2 Sodium superoxide   
992 CCO Dicarbon monoxide 3ΣC∞v
993 CCO Dicarbon monoxide 1ΠC∞v
994 CNO- fulminate 1ΣC∞v
995 NCO isocyanato radical 2ΠC∞v
996 NCO- cyanate 1ΣC∞v
997 SCN thiocyanato radical 2ΠC∞v
998 SCN- thiocyanide anion 1ΣC∞v
999 BO2 Boron dioxide 2A'D∞h
1000 BO2- Boron dioxide anion 1ΣgD∞h
1001 BO2+ Boron dioxide cation 3ΣgD∞h
1002 N2O Nitrous oxide 1ΣC∞v
1003 N2O- Nitrous oxide anion 2A'Cs
1004 N2O+ Nitrous oxide cation 2ΠC∞v
1005 NNS Nitrogen sulfide 1ΣC∞v
1006 PPO Phosphorus oxide phosphide 1ΣC∞v
1007 CO2 Carbon dioxide 1ΣgD∞h
1008 CO2- Carbon dioxide anion 2A1C2v
1009 CO2+ Carbon dioxide cation 2ΠgD∞h
1010 CO2+ Carbon dioxide cation 2ΠC∞v
1011 OCS Carbonyl sulfide 1ΣC∞v
1012 OCS+ Carbonyl sulfide cation 2ΠC∞v
1013 SiO2 silicon dioxide 1ΣgD∞h
1014 CS2 Carbon disulfide 1ΣgD∞h
1015 CS2- Carbon disulfide anion 2A1C2v
1016 CS2+ Carbon disulfide cation 2ΠD∞h
1017 TiO2 Titanium dioxide 1A1C2v
1018 SiS2 Silicon disulfide 1ΣGD∞h
1019 GeO2 Germanium dioxide 1ΣgD∞h
1020 OCSe Carbonyl selenide 1ΣC∞v
1021 SCSe Carbon sulfide selenide   
1022 GeS2 Germanium disulfide 1ΣGD∞h
1023 NO2 Nitrogen dioxide 2A1C2v
1024 NO2- Nitrogen dioxide anion 1A1C2v
1025 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1026 NSO sulfinyl amidogen   
1027 PO2 Phosphorus dioxide 2A1C2v
1028 PO2- Phosphorus dioxide anion 1A1C2v
1029 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1030 SNO Nitrogen oxide sulfide   
1031 AsO2 Aresenic dioxide 2A1C2v
1032 O3 Ozone 1A1Cs
1033 O3- Ozone anion 2B1C2v
1034 O3+ Ozone cation 2A1C2v
1035 SO2 Sulfur dioxide 1A1C2v
1036 SO2- Sulfur dioxide anion 2B1C2v
1037 SO2+ Sulfur dioxide cation 2A1C2v
1038 SSO Disulfur monoxide 1A'Cs
1039 S3 Sulfur trimer 1A1C2v
1040 S3 Sulfur trimer   
1041 S3- Sulfur trimer anion 2B1C2v
1042 S3+ Sulfur trimer cation 2B2C2v
1043 SeO2 Selenium dioxide 1A1C2v
1044 SeO2+ Selenium dioxide cation 2A1C2v
1045 HCCO ketenyl radical 2ΠC∞v
1046 HCCO ketenyl radical 2A"Cs
1047 HCNO fulminic acid 1ΣC∞v
1048 HNCO Isocyanic acid 1A'Cs
1049 HOCN cyanic acid 1A'Cs
1050 HNCS Isothiocyanic acid   
1051 HSCN thiocyanic acid 1A'Cs
1052 HCO2- formate anion 1A1C2v
1053 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1054 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1055 HCOO formate neutral radical 2A'Cs
1056 HOCO Hydrocarboxyl radical 1A'cis
1057 HOCO Hydrocarboxyl radical 1A'trans
1058 HOCO+ Hydrocarboxyl cation 1A'Cs
1059 HNO2 Nitrous acid 1A'Cs
1060 O3H+ protonated ozone 1A'Cs
1061 O3H+ protonated ozone   
1062 SO2H+ protonated sulfur dioxide 1A'Cs
1063 C2H2O Oxirene 1A1C2v
1064 CH2CO Ketene 1A1C2v
1065 CH2CO+ Ketene cation 2B1C2v
1066 HCCOH ethynol 1A'Cs
1067 CH2CS Thioketene   
1068 Be(OH)2 Beryllium hydroxide   
1069 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1070 Mg(OH)2 Magnesium dihydroxide 1AC2
1071 NH2NO Nitrosamide 1AC1
1072 CH2O2 Dioxirane 1A1C2v
1073 H2COO Dioxymethyl radical 2A'Cs
1074 H2COO+ dioxymethyl cation 2A'Cs
1075 HCOOH Formic acid 1A'Cs
1076 HCOOH Formic acid   
1077 H2O3 Hydrogen trioxide 1AC2
1078 HSSSH trisulfane 1AC2
1079 HSSSH trisulfane 1A'Cs
1080 NaOCH3 Sodium methoxide 1A1C3v
1081 CH2BOH hydroxy(methylene)borane 1A'Cs
1082 BH3CO Borane carbonyl 1A1C3v
1083 CH3BO Borane, methyloxo- 1A1C3v
1084 CH2CHO Vinyloxy radical 2A"Cs
1085 CH2COH+ ketene, protonated   
1086 CH3CO Acetyl radical 2A'Cs
1087 CH3CO+ acetyl cation 1A1C3v
1088 CH2NOH formaldoxime 1A'Cs
1089 CH3NO nitrosomethane 1A'Cs
1090 CHONH2 formamide 1A'Planar
1091 CHONH2 formamide 1ANon-Planar
1092 CNOH3 1,2-oxaziridine 1AC1
1093 HOCHNH hydroxymethylimine 1A'CS H all up
1094 HOCHNH hydroxymethylimine 1A'CS OH down
1095 HOCHNH hydroxymethylimine 1A'CS CH up
1096 CHSNH2 thioformamide   
1097 NHCHSH Methanimidothioic acid   
1098 CH2OOH CH2OOH radical 2AC1
1099 CH3OO methylperoxy radical 2A"Cs
1100 CH3OO- methylperoxy anion 1A'Cs
1101 CH3OO+ methylperoxy cation 1A'Cs
1102 C2H4O Ethylene oxide 1A1C2v
1103 C2H4O+ ethylene oxide cation   
1104 CH2CHOH ethenol 1A'Cs
1105 CH3CHO Acetaldehyde 1A'Cs
1106 CH3CHO+ acetaldehyde cation   
1107 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1108 C2H4S Thiirane 1A1C2v
1109 CH2CHSH Ethenethiol   
1110 CH3CHS Thioacetaldehyde 1A'C1
1111 H2CONH2+ protonated formamide 1A'Cs
1112 NH2CHOH+ Formamide, O-protonated   
1113 CH2(OH)2 methanediol 1AC2
1114 CH3OOH Methyl peroxide 1AC1
1115 CH3SSH Hydrogen methyl disulfide   
1116 HSCH2SH Methanedithiol   
1117 H2OH2CO water formaldehyde dimer 1AC1
1118 C2H4OH+ ethylene oxide, protonated 1A'Cs
1119 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1120 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1121 CH3CH2O Ethoxy radical 2A'Cs
1122 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1123 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1124 CH3OCH2 methoxymethyl radical 2AC1
1125 NH2CH2OH aminomethanol   
1126 CH3CH2OH Ethanol 1A'Cs
1127 CH3OCH3 Dimethyl ether 1A1C2v
1128 CH3CH2SH ethanethiol 1A'Cs
1129 CH3CH2SH ethanethiol 1AC1
1130 CH3SCH3 Dimethyl sulfide 1A1C2v
1131 CH3SCH3+ dimethyl sulfide cation   
1132 CH3SeCH3 dimethylselenide 1A1C2v
1133 CH3OHH2O methanol water dimer 1A'C1
1134 H2OCH3OH water methanol dimer 1AC1
1135 CuF2 Copper difluoride 2ΠgD∞h
1136 ZnF2 Zinc difluoride 1ΣGD∞h
1137 CNF iso cyanogen fluoride 1ΣC∞v
1138 FCN Cyanogen fluoride 1ΣC∞v
1139 ClCN chlorocyanogen 1ΣC∞v
1140 BrCN Cyanogen bromide 1ΣC∞v
1141 FBO Boron monofluoride monoxide   
1142 BeF2 Beryllium fluoride 1ΣgD∞h
1143 MgF2 Magnesium fluoride 1ΣgD∞h
1144 BeCl2 Beryllium chloride 1ΣgD∞h
1145 MgCl2 Magnesium dichloride 1ΣgC2v
1146 CaCl2 Calcium Chloride 1ΣgD∞h
1147 ZnCl2 Zinc dichloride 1ΣGD∞h
1148 BeBr2 Beryllium bromide   
1149 CaBr2 Calcium dibromide   
1150 CaF2 Calcium difluoride 1ΣgC2v
1151 FCO Carbonyl fluoride 2A'Cs
1152 FCO+ Carbonyl fluoride cation 1ΣC∞v
1153 ClCO carbonyl monochloride 2A'Cs
1154 BF2 Boron difluoride radical 2A1C2v
1155 FNO Nitrosyl fluoride 1A'Cs
1156 ClNO Nitrosyl chloride 1A'Cs
1157 FNS Thionitrosyl fluoride 1A'Cs
1158 FSN Thiazyl fluoride 1A'Cs
1159 OPCl Phosphorus oxychloride   
1160 BrNO Nitrosyl bromide 1A'Cs
1161 CF2 Difluoromethylene 1A1D∞h
1162 CF2 Difluoromethylene 3B1C2v
1163 CF2- Difluoromethylene anion 2B1C2v
1164 CF2+ Difluoromethylene cation 2A1C2v
1165 CFCl chlorofluoromethylene 1A'Cs
1166 SiF2 Silicon difluoride 1A1C2v
1167 SiF2 Silicon difluoride 3B1C2v
1168 SiF2+ Silicon difluoride cation 2A1C2v
1169 CCl2 dichloromethylene 1A1C2v
1170 CCl2- dichloromethylene anion 2B1C2v
1171 CCl2+ dichloromethylene cation 2A1C2v
1172 SiCl2 Dichlorosilylene 1A1C2v
1173 GeF2 Germanium difluoride 1A1C2v
1174 GeCl2 Germanium dichloride 1A1C2v
1175 CBr2 dibromomethylene 1A1C2v
1176 CBr2 dibromomethylene 3B1C2v
1177 FOO+ Fluorine dioxide cation   
1178 ClOO chloroperoxy radical 2A"Cs
1179 ClOO+ chloroperoxy cation 1A'Cs
1180 OClO Chlorine dioxide 2B1D∞h
1181 OClO- Chlorine dioxide anion 1A'Cs
1182 OClO+ Chlorine dioxide cation 1A1C2v
1183 ClSO Sulfur chloride oxide 2A"Cs
1184 ClS2 Sulfur chloride 2A"Cs
1185 BrOO Bromine dioxide   
1186 OBrO Bromine dioxide radical 2B1C2v
1187 NF2 Difluoroamino radical 2B1C2v
1188 NF2+ Difluoroamino cation 1A1C2v
1189 PF2 Phosphorus difluoride   
1190 PF2+ Phosphorus difluoride cation   
1191 FClO chlorosyl fluoride 1A'Cs
1192 F2O Difluorine monoxide 1A1C2v
1193 ClOF Chlorine hypofluorite 1A'Cs
1194 SF2 sulfur difluoride 1A1C2v
1195 SF2- sulfur difluoride anion 2A'Cs
1196 SF2+ sulfur difluoride cation 2B1C2v
1197 Cl2O Dichlorine monoxide 1A1C2v
1198 SCl2 Sulfur dichloride 1A1C2v
1199 SeF2 Selenium difluoride   
1200 BrOCl Bromine hypochlorite 1A'Cs
1201 SeCl2 Selenium Dichloride   
1202 SBr2 Sulfur dibromide   
1203 SeBr2 Selenium dibromide   
1204 BrOBr Bromine oxide 1A1C2v
1205 F3- trifluoride anion 1ΣgD∞h
1206 F3- trifluoride anion 1ΣC∞v
1207 Cl3- trichloride anion 1ΣgD∞h
1208 Br3- tribromide anion   
1209 SFCl Sulfur chloride fluoride   
1210 HCCF Fluoroacetylene 1ΣC∞v
1211 HCCF+ fluoroacetylene cation 2ΠC∞v
1212 HCCCl Chloroacetylene 1ΣC∞v
1213 HCCBr bromoacetylene 1ΣC∞v
1214 HFCO formyl fluoride 1A'Cs
1215 HFCO+ formyl fluoride cation 2A'Cs
1216 COHCl Formyl chloride 1A'Cs
1217 COHBr Formyl bromide 1A'Cs
1218 BHF2 Difluoroborane 1A1C2v
1219 BHCl2 Borane, dichloro- 1A1C2v
1220 CHCl2 dichloromethyl radical 2B1C2v
1221 CHCl2 dichloromethyl radical 2A'Cs
1222 CHF2 difluoromethyl radical 2ACs
1223 CHF2+ difluoromethyl cation   
1224 CHFCl Chlorofluoromethyl radical   
1225 CHFCl+ Chlorofluoromethyl cation   
1226 CHCl2+ dichloromethyl cation   
1227 CHBr2 dibromomethyl radical   
1228 HOClO Chlorous acid 1AC1
1229 NHF2 difluoramine   
1230 NHCl2 dichloroamine   
1231 CH2F2 Methane, difluoro- 1A1C2v
1232 CH2FCl fluorochloromethane 1A'Cs
1233 SiH2F2 difluorosilane   
1234 CH2Cl2 Methylene chloride 1A1C2v
1235 CH2BrF Methane, bromofluoro- 1A'Cs
1236 CH2BrCl Methane, bromochloro- 1A'Cs
1237 CH2Br2 dibromomethane 1A1C2v
1238 SiH2Cl2 dichlorosilane 1A1C2v
1239 CH3MgBr Methyl Magnesium Bromide   
1240 CH2CHF Ethene, fluoro- 1A'Cs
1241 C2H3Cl Ethene, chloro- 1A'Cs
1242 C2H3Br vinyl bromide 1A'Cs
1243 CH2FOH fluoromethanol   
1244 CH3OCl methyl hypochlorite 1A'Cs
1245 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1246 CHClCH3 1-chloroethyl radical 2AC1
1247 C2H5F fluoroethane 1A'Cs
1248 CH3CH2Cl Ethyl chloride 1A'Cs
1249 C2H5Br Ethyl bromide 1A'Cs
1250 KrF2 Krypton difluoride 1ΣGD∞h
1251 B4H10 Tetraborane(10) 1A1C2v
1252 C4 Carbon tetramer 3ΣgD∞h
1253 C4 Carbon tetramer   
1254 C4+ Carbon tetramer cation 2ΠgD∞h
1255 C4H2 Diacetylene 1ΣgD∞h
1256 C4H2+ diacetlyene cation 2ΠgD∞h
1257 C2H3CCH 1-Buten-3-yne 1A'C1
1258 C4H4 cyclobutadiene 1AgD2h
1259 C4H4 Tetrahedrane   
1260 H2CCCCH2 Butatriene 1AgD2h
1261 C4H6 1-Methylcyclopropene 1AC1
1262 C4H6 Cyclobutene 1A1C2v
1263 C4H6 Methylenecyclopropane 1A1C2v
1264 CH2CCHCH3 1,2-Butadiene 1A'C1
1265 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1266 CH2CHCHCH2 1,3-Butadiene 1AC2
1267 CH3CCCH3 2-Butyne 1A1'D3h
1268 CHCCH2CH3 1-Butyne 1A'Cs
1269 CH3CHCHCH2 methylallyl radical 2A"Cs
1270 C4H8 methylcyclopropane 1A'Cs
1271 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1272 CH2CHCH2CH3 1-Butene 1AC1
1273 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1274 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1275 Al(CH3)3 trimethyl aluminum 1A'C3h
1276 C(CH3)3 Tert-butyl radical 2A"C3v
1277 CH3CHCH2CH3 2-Butyl radical 1AC1
1278 CH3CH(CH3)CH3 Isobutane 1A1C3v
1279 CH3CH2CH2CH3 Butane 1AgAnti
1280 CH3CH2CH2CH3 Butane 1AGauche
1281 Li3N trilithium nitride 1A'D3h
1282 Li3N trilithium nitride 1A1C3v
1283 C2N2 Cyanogen 1ΣgD∞h
1284 C2N2+ Cyanogen cation 2ΠgD∞h
1285 P4 Phosphorus tetramer 1A1Td
1286 As4 Arsenic tetramer 1A1Td
1287 HCCCN Cyanoacetylene 1ΣC∞v
1288 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1289 H2CNCN cyanamide, methylene   
1290 HNCCNH Ethenediimine   
1291 C3H3N acrylonitrile 1A'Cs
1292 C3H3N+ acrylonitrile cation 2A"Cs
1293 CH3N3 methyl azide 1A'Cs
1294 NH2CCNH2 Diaminoacetylene 1AC2
1295 NH2CCNH2 Diaminoacetylene 1A1D2d
1296 NH2CH2CN Aminoacetonitrile 1A'Cs
1297 CH3NHN2+ methyl azide, protonated 1AC1
1298 C2H5CN ethyl cyanide 1A'Cs
1299 CH5N3 Guanidine 1AC1
1300 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1301 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1302 H2NCHCHNH2 diaminoethylene   
1303 CH6N3+ guanidinium 1A1'D3h
1304 CH6N3+ guanidinium 1A1D3
1305 C3H7N Cyclopropylamine 1A'C1
1306 CH7N3 triaminomethane   
1307 C4H8 cyclobutane 1A1D2d
1308 C2H8N2 Ethylenediamine 1AgC2h
1309 CH3NHNHCH3 dimethyl hydrazine 1AC2
1310 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1311 N(CH3)3 Trimethylamine 1A1C3v
1312 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1313 P(CH3)3 trimethylphosphine 1A1C3v
1314 N(SiH3)3 trisilylamine   
1315 As(CH3)3 trimethyl arsine 1A1C3v
1316 (CH3)3NH+ protonated trimethyl amine   
1317 C3H7NH3+ n-propylamine, protonated 1A'Cs
1318 Li2O2 dilithium dioxide   
1319 Na2O2 disodium dioxide   
1320 K2O2 dipotassium dioxide   
1321 C3O Tricarbon monoxide 1ΣC∞v
1322 B2O2 Diboron dioxide 1ΣgD∞h
1323 ONNO NO dimer 1A1cis C2V
1324 S2N2 Disulfur dinitride 1AGD2h
1325 CO3 Carbon trioxide 1A1C2v
1326 CO3-- carbonate 1A1'D3h
1327 CS3-- Carbonotrithioate   
1328 NO3 Nitrogen trioxide 2A1'all bonds equal
1329 NO3 Nitrogen trioxide 2B2one long, two short
1330 NO3- nitrate anion 1A1'D3h
1331 NO3+ nitrogen trioxide cation 1A1C2v
1332 NO3+ nitrogen trioxide cation 1A1'D3h
1333 SO3 Sulfur trioxide 1A1'D3h
1334 SO3- Sulfur trioxide anion 2A1pyramidal
1335 SO3- Sulfur trioxide anion 2A2"planar
1336 SO3-- Sulfate dianion   
1337 SO3+ Sulfur trioxide cation 2A2'D3h
1338 SeO3 selenium trioxide 1A1'D3h
1339 S4 Sulfur tetramer   
1340 S4 Sulfur tetramer   
1341 S4 Sulfur tetramer   
1342 HCO3- bicarbonate anion   
1343 HNO3 Nitric acid 1A'Cs
1344 HSO3 Hydroxysulfonyl radical 2AC1
1345 NH2NO2 nitramide 1A'Cs
1346 C3H2O Propadienal   
1347 C3H2O Propadienal   
1348 C2H2O2 Ethanedial 1AgC2h
1349 H2CO3 Carbonic acid 1A1C2v
1350 H2NO3+ Nitric Acid, Protonated 1A1C2v
1351 H2SO3 Sulfurous acid 1A'Cs
1352 H2SO3 Sulfurous acid 1A'Cs
1353 CH3NCO methylisocyante   
1354 HOCH2CN cyanomethanol   
1355 CH3COO- acetate anion 1A'eclipsed
1356 CH3NO2 Methane, nitro- 1A'Cs
1357 CH3ONO Methyl nitrite 1A'C1
1358 NH2COOH Carbamic acid 1A'Cs
1359 NH2COOH Carbamic acid 1AC1
1360 H3BO3 Boric acid 1A'C3h
1361 H3AlO3 Aluminum hydroxide   
1362 H3CO3+ carbonic acid, protonated 1A'C3h
1363 C3H4O allenol 1A'Cs
1364 C3H4O Cyclopropanone 1A1C2v
1365 CH2CHCHO Acrolein 1A'Cs
1366 CH2CHCHO Acrolein   
1367 NH2CONH2 Urea 1AC2
1368 NH2CONH2 Urea 1A'Cs
1369 NH2CONH2 Urea 1A1C2v
1370 NH2CSNH2 Thiourea 1AC2
1371 C2H4O2 1,3-dioxetane 1AgD2h
1372 CH3COOH Acetic acid 1A'Cs
1373 CH3OCHO methyl formate 1A'Cs
1374 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1375 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1376 NH3COOH+ protonated Carbamic acid 1A'Cs
1377 H2OHCOOH Water formic acid dimer 1 1AC1
1378 H2OHCOOH Water formic acid dimer 2 1AC1
1379 CH3COCH2 Acetonyl radical 2A"Cs
1380 CH2C(OH)NH2 1-amino vinyl alchohol   
1381 CH3C(OH)=NH Ethaninidic acid   
1382 CH3CHNOH Acetaldoxime 1A'CS trans
1383 CH3CHNOH Acetaldoxime 1A'CS cis
1384 CH3CONH2 Acetamide 1A'C1
1385 HCONHCH3 N-methylformamide 1A'CS cis
1386 HCONHCH3 N-methylformamide 1A'CS trans
1387 CH3CSNH2 Ethanethioamide   
1388 CH5N2O+ urea, N-protonated 1A'Cs
1389 H2NCOHNH2+ urea, protonated 1A'Cs
1390 C2H5OO ethylperoxy radical 2A'Cs
1391 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1392 C3H5OH Cyclopropanol 1AC1
1393 C3H6O 2-Propen-1-ol 1AC1
1394 C3H6O Acetone enol 1A'Cs
1395 C3H6O Oxetane 1A1C2v
1396 C3H6O Oxetane 1A'Cs
1397 C3H6O Propylene oxide 1AC1
1398 CH3CH2CHO Propanal 1A'Cs
1399 CH3COCH3 Acetone 1A1C2v
1400 CH3COCH3- acetone anion 2A'Cs
1401 C3H6S Thietane 1A'Cs
1402 C3H6S Thiirane, methyl- 1AC1
1403 CH3CSCH3 Thioacetone 1A1C2v
1404 C2H6O2 1,2-Ethanediol 1AgC2h
1405 CH3OOCH3 dimethylperoxide 1AgC2h
1406 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1407 CH3SSCH3 Disulfide, dimethyl 1AC2
1408 CH3COHCH3+ acetone, protonated   
1409 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1410 C3H7OH 1-Propanol 1A'Cs
1411 C3H7OH 1-Propanol   
1412 CH3CHOHCH3 Isopropyl alcohol 1AC1
1413 CH3OC2H5 Ethane, methoxy- 1A'Cs
1414 C3H7SH 1-Propanethiol 1A'Cs
1415 CH3CHSHCH3 2-Propanethiol 1A'Cs
1416 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1417 Li2F2 Lithium fluoride dimer   
1418 Na2Cl2 Disodium dichloride 1AgC2h
1419 C2F2 difluoroacetylene 1ΣgD∞h
1420 C2Cl2 dichloroacetylene 1ΣgC2h
1421 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1422 FNO2 Nitryl fluoride 1A1C2v
1423 FONO Nitrosyl hypofluorite 1A'CS cis
1424 ClNO2 Nitryl chloride 1A1C2v
1425 ClONO chlorine nitrite 1A'CS cis
1426 BrONO Bromine nitrite 1A'CS trans
1427 N2F2 (Z)-Difluorodiazene 1A1C2v
1428 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1429 CF2O Carbonic difluoride 1A1C2v
1430 CF2O+ Carbonic difluoride cation   
1431 COFCl Carbonic chloride fluoride 1A'Cs
1432 CCl2O Phosgene 1A1C2v
1433 Cl2CS Thiophosgene 1A1C2v
1434 COBr2 Carbonic dibromide 1A1C2v
1435 BF3 Borane, trifluoro- 1A'D3h
1436 BF3- Borane, trifluoro- anion 2A1D3h
1437 BF3- Borane, trifluoro- anion 2A1C3v
1438 BF3+ boron trifluoride cation 2A2'D3h
1439 BF3+ boron trifluoride cation 2B2C2v
1440 BF3+ boron trifluoride cation   
1441 AlF3 Aluminum trifluoride 1A1'D3h
1442 BClF2 Chlorodifluoroborane   
1443 AlF2Cl Aluminum chloride difluoride 1A1C2v
1444 ScF3 Scandium trifluoride 1A1'D3h
1445 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1446 BCl3 Borane, trichloro- 1A1'D3h
1447 BCl3+ Boron Trichloride cation   
1448 GaF3 Gallium trifluoride 1A1'D3h
1449 AlCl3 Aluminum trichloride 1A1'D3h
1450 GaCl3 Gallium trichloride 1A1'D3h
1451 BBr3 Boron tribromide 1A1'D3h
1452 ClO3- chlorate anion 1A1C3v
1453 BrO3- Bromate anion   
1454 CF3 Trifluoromethyl radical 2A1C3v
1455 CF3- Trifluoromethyl anion 1A1C3v
1456 CF3+ Trifluoromethyl cation 1A1'D3h
1457 CF2Cl difluorochloromethyl radical   
1458 SiF3 Silicon trifluoride radical 2A1C3v
1459 SiF3+ Silicon trifluoride cation 1A1'D3h
1460 CFCl2 dichlorofluoromethyl radical   
1461 CCl3 Trichloromethyl radical 2A1C3
1462 CCl3- Trichloromethyl anion 1A1C3v
1463 CCl3+ Trichloromethyl cation 1A1'D3h
1464 SiCl3 trichlorosilyl radical 2A1C3v
1465 SiCl3+ trichlorosilyl cation 1A1'D3h
1466 CBr3 tribromomethyl radical   
1467 FOOF Perfluoroperoxide 1AC2
1468 ClO2F Chloryl fluoride 1A'Cs
1469 F2SO Thionyl Fluoride 1A'Cs
1470 ClOOCl Dichlorine dioxide 1AC2
1471 FSSF Difluorodisulfane 1AC2
1472 S2F2 Thio-thionyl fluoride 1A'Cs
1473 SOCl2 thionyl chloride 1A'Cs
1474 SSCl2 Thiothionyl chloride   
1475 SeOCl2 selenium oxychloride 1A'Cs
1476 NF3 Nitrogen trifluoride 1A1C3v
1477 NF3- Nitrogen trifluoride anion 2ACs
1478 NF3+ Nitrogen trifluoride cation 2A1C3v
1479 PF3 Phosphorus trifluoride 1A1C3v
1480 NCl3 nitrogen trichloride 1A1C3v
1481 AsF3 Arsenic trifluoride 1A1C3v
1482 PCl3 Phosphorus trichloride 1A1C3v
1483 AsCl3 Arsenous trichloride 1A1C3v
1484 NBr3 Nitrogen Tribromide 1A1C3v
1485 PBr3 Phosphorus tribromide 1A1C3v
1486 ClSSCl Disulfur dichloride 1AC2
1487 SF3 Sulfur trifluoride 2A'Cs
1488 ClF3 Chlorine trifluoride 1A1C2v
1489 BrF3 Bromine trifluoride 1A1C2v
1490 HClO3 Chloric Acid 1A'Cs
1491 HClO3 Chloric Acid 1AC1
1492 CHF3 Methane, trifluoro- 1A1C3v
1493 CHF2Cl difluorochloromethane 1A'Cs
1494 SiHF3 trifluorosilane   
1495 CHFCl2 fluorodichloromethane 1A'Cs
1496 CDCl3 trichloromethane-d 1A1C3v
1497 CHCl3 Chloroform 1A1C3v
1498 CHBrF2 Methane, bromodifluoro- 1A'Cs
1499 SiHCl3 Trichlorosilane 1A1C3v
1500 CHFClBr fluorochlorobromomethane 1AC1
1501 CHBrCl2 Methane, bromodichloro- 1A'Cs
1502 CHBr2F dibromofluoromethane   
1503 CHClBr2 Methane, dibromochloro- 1A'Cs
1504 CHBr3 bromoform 1A1C3v
1505 NF3H+ protonated nitrogen trifluoride 1A1C3v
1506 AsF3H+ Arsenic trifluoride, protonated   
1507 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1508 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1509 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1510 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1511 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1512 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1513 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1514 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1515 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1516 C2H2Br2 1,1-dibromoethene   
1517 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1518 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1519 CH3COF Acetyl fluoride 1A'NULL
1520 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1521 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1522 CH3COCl Acetyl Chloride 1A'Cs
1523 C2H4F2 1,2-difluoroethane 1AgC2H anti
1524 C2H4F2 1,2-difluoroethane 1AC2 gauche
1525 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1526 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1527 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1528 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1529 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1530 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1531 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1532 CH2BrCH2Cl 1-bromo-2-chloroethane   
1533 CH2BrCH2Cl 1-bromo-2-chloroethane   
1534 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1535 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1536 CH2CHCH2F Allyl Fluoride   
1537 CH2CHCH2F Allyl Fluoride   
1538 CH3CHCHF trans-1-Fluoro-1-propene   
1539 C3H5Cl 1-Propene, 3-chloro- 1AC1
1540 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1541 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1542 CH2FCH2OH 2-fluoroethanol   
1543 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1544 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1545 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1546 CH2FCH2CH3 1-Fluoropropane   
1547 CH3CHFCH3 2-Fluoropropane 1A'Cs
1548 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1549 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1550 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1551 CH3CH2CH2Br n-propyl bromide 1A'Cs
1552 CH3CHBrCH3 i-propyl bromide 1A'Cs
1553 B5H9 pentaborane9   
1554 C5H5 cyclopentadienyl radical 2B1C2v
1555 C5H5- cylopentadienyl anion 1A1'D5h
1556 C5H6 1,3-Cyclopentadiene 1A1C2v
1557 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1558 C5H6 Cyclopropylacetylene 1A'C1
1559 C5H6 Propellane 1A1D3h
1560 C5H7 cyclopentenyl radical 2A2C2v
1561 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1562 C5H8 1,4-Pentadiene 1AC2
1563 C5H8 1-pentyne 1A'Cs
1564 C5H8 Bicyclo[1.1.1]pentane   
1565 C5H8 Cyclopentene 1A'Cs
1566 C5H8 Ethenylcyclopropane 1A'Cs
1567 CH3CCCH2CH3 2-Pentyne   
1568 C5H10 2-Butene, 2-methyl- 1A'Cs
1569 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1570 CH2CHCH2CH2CH3 1-pentene 1AC1
1571 CH2CHCH2CH2CH3 1-pentene 1AC1
1572 Si(CH3)4 tetramethylsilane 1A1Td
1573 N2O3 Dinitrogen trioxide 1A'Cs
1574 C3H2N2 Malononitrile 1A1Cs
1575 CH2N4 1H-Tetrazole 1A'Cs
1576 C3H3N2 imidazolyl radical 2B1C2v
1577 C3H3N2- imidizolyl anion 1A1C2v
1578 C4H4N pyrrolide radical 2A2C2v
1579 C4H4N- pyrrolide anion 1A1C2v
1580 C3H4N2 1H-Imidazole 1A'Cs
1581 C3H4N2 1H-Pyrazole 1A'Cs
1582 C3H4N2 2H-Imidazole 1A1C2v
1583 C3H4N2 4H-Imidazole 1A'Cs
1584 C4H5N Pyrrole 1A1C2v
1585 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1586 C4H6N+ pyrrole, beta-protonated 1A'Cs
1587 C4H6N+ pyrrole, protonated 1A1C2v
1588 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1589 CH3CH2CH2CN Butanenitrile 1A'Cs
1590 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1591 C4H9N Pyrrolidine 1A'Cs
1592 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1593 NH(C2H5)2 diethylamine 1A'Cs
1594 NC4H12+ tetramethyl ammonium cation 1A1Td
1595 C3O2 Carbon suboxide 1ΣGD∞h
1596 C3O2+ Carbon suboxide cation 2ΠUD∞h
1597 B2O3 diboron trioxide   
1598 MgCO3 Magnesium Carbonate 1A1C2v
1599 BeCO3 Beryllium Carbonate 1A1C2v
1600 CaCO3 Calcium Carbonate 1A1C2v
1601 ONONO Nitrosyl nitrite 1A1C2v
1602 PO4--- phosphate 1A1Td
1603 SO4-- sulfate 1A1Td
1604 HOONO2 peroxy nitric acid 1AC1
1605 HSO4- bisulfate anion 1A'Cs
1606 C3H2O2 Propiolic acid 1A'Cs
1607 CHOCOOH oxo acetic acid 1A'Cs
1608 CHOOCHO diformyl ether   
1609 H2SeO4 Selenic acid 1AC2
1610 C3H3NO Isoxazole 1A'Cs
1611 C3H3NO Oxazole 1A'Cs
1612 C3H3NS Thiazole   
1613 H3PO4 Phosphoric Acid 1AC3
1614 C4H4O Furan 1A1C2
1615 CH3COCCH 3-butyn-2-one 1A'Cs
1616 C4H4Se selenophene   
1617 C3H4O2 β–Propiolactone 1A'Cs
1618 C3H4O2 Methyl glyoxal 1A'Cs
1619 C3H4O2 propanedial 1AC1
1620 C3H4O2 propenalol 1A'Cs
1621 HOCHCCHOH allenediol 1AC2
1622 C2H4O3 1,2,3-trioxolane 1A'Cs
1623 C2H4O3 trioxolane124 1AC2
1624 HOCH2COOH Hydroxyacetic acid 1ACs
1625 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1626 CH3OCH2CN Methoxyacetonitrile 1AC1
1627 H2NCH2COOH Glycine 1A'Cs
1628 CH3SO2NH2 methanesulfonamide 1A'Cs
1629 C4H6O cis-2-butenal 1ACs
1630 C4H6O Furan, 2,5-dihydro- 1A1Cs
1631 CH2CHOCHCH2 Vinyl ether 1A1C2v
1632 CH2CHOCHCH2 Vinyl ether 1AC1
1633 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1634 CH2CHSCHCH2 Divinyl sulfide   
1635 C3H6O2 1,3-Dioxolane 1AC2
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 C4H8O Cyclobutanol 1A'C1
1643 C4H8O Furan, tetrahydro- 1AC2
1644 CH3COCH2CH3 2-Butanone 1A'Cs
1645 CH3COCH2CH3 2-Butanone 1AC1
1646 C4H8S Thiophene, tetrahydro- 1AC1
1647 C3H8O2 1,3-Propanediol 1A1C1
1648 C3H8O2 1,3-Propanediol 1AC1
1649 C3H8O2 Methane, dimethoxy- 1AC2
1650 C3H8O2 Methane, dimethoxy- 1A1C2v
1651 C4H10O 1-Butanol 1A'Cs
1652 C4H10O 1-Propanol, 2-methyl- 1AC1
1653 C4H10O Methyl propyl ether 1AC1
1654 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1655 C4H9SH 1-Butanethiol   
1656 ClONO2 Chlorine nitrate 1A'Cs
1657 BrONO2 Bromine nitrate 1A'Cs
1658 TiCl4 Titanium tetrachloride 1A1Td
1659 ClO4- perchlorate anion 1A1Td
1660 BF4- tetrafluoroboron anion 1A1Td
1661 SO2F2 Sulfuryl fluoride 1A1C2v
1662 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1663 CF2Cl2 difluorodichloromethane 1A1C2v
1664 TiF4 Titanium tetrafluoride 1A1Td
1665 CF3Br Bromotrifluoromethane 1A1C3v
1666 GeF4 Germanium tetrafluoride 1A1Td
1667 CCl4 Carbon tetrachloride 1A1Td
1668 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1669 CBrCl2F bromodichlorofluoromethane   
1670 CBrCl3 Methane, bromotrichloro- 1A1C3v
1671 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1672 GeCl4 Germanium Tetrachloride 1A1Td
1673 CBr2ClF dibromochlorofluoromethane   
1674 CBr2Cl2 dibromodichloromethane 1A1C2v
1675 CFBr3 fluorotribromomethane 1A1C3v
1676 CBr3Cl tribromochloromethane 1A1C3v
1677 CBr4 Carbon tetrabromide 1A1Td
1678 SiBr4 Silicon tetrabromide 1A1Td
1679 ClOF3 Chlorine trifluoride oxide 1A'Cs
1680 SF4 Sulfur tetrafluoride 1A1C2v
1681 SeF4 Selenium tetrafluoride   
1682 SCl4 Sulfur tetrachloride   
1683 C2HF3 Trifluoroethylene 1A'Cs
1684 C2HF3+ Trifluoroethylene cation 2A"Cs
1685 HClO4 perchloric acid 1ACs
1686 CF3OH trifluoromethanol 1A'Cs
1687 CH2ClCCCl 1,3-dichloropropyne   
1688 CHClCCHCl 1,3-dichloroallene   
1689 CHCl2CCH 3,3-dichloropropyne   
1690 CHCl2CHO dichloroacetaldehyde 1AC1
1691 CHCl2CHO dichloroacetaldehyde   
1692 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1693 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1694 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1695 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1696 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1697 SiCl3CH3 methyltrichlorosilane 1A1C3v
1698 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1699 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1700 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1701 CH2FCH2CH2F 1,3-difluoropropane   
1702 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1703 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1704 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1705 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1706 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1707 C2H2N2O Furazan   
1708 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1709 NH3BF3 Amminetrifluoroboron 1A1C3v
1710 C6H2 hexatriyne 1ΣgD∞h
1711 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1712 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1713 C6H4 Benzyne 1A1C2v
1714 C6H5 phenyl 2A1C2v
1715 C6H5- phenyl anion 1A1C2v
1716 C6H6 Prismane   
1717 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1718 C6H6 2,4-Hexadiyne 1A1'D3h
1719 C6H6 Benzene 1A1gD6h
1720 C6H6 Benzvalene 1A1C2v
1721 C6H6 Dewar Benzene   
1722 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1723 C6H6 Trimethylenecycopropane 1A'D3h
1724 C6H6+ Benzene cation   
1725 C6H7+ benzene, protonated 1A1C2v
1726 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1727 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1728 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1729 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1730 C6H8 1,4-Cyclohexadiene 1AgC2v
1731 C6H8 3-Methylenecyclopentene 1AC1
1732 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1733 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1734 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1735 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1736 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1737 C6H10 1,4-Hexadiene, (E)- 1AC1
1738 C6H10 1,4-Hexadiene, (Z)- 1AC1
1739 C6H10 1,5-Hexadiene 1AgC2
1740 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1741 C6H10 1-Hexyne 1A'Cs
1742 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1743 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1744 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1745 C6H10 2-Hexyne 1A'C1
1746 C6H10 3-Hexyne 1A1C2v
1747 C6H10 cyclohexene 1AC2
1748 C6H10 Cyclopentene, 1-methyl- 1AC1
1749 C6H10 Cyclopentene, 3-methyl- 1AC1
1750 C6H10 Cyclopentene, 4-methyl- 1AC1
1751 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1752 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1753 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1754 C6H12 (E)-2-Hexene 1AC1
1755 C6H12 (E)-hex-3-ene 1AGCi
1756 C6H12 (Z)-3-methylpent-2-ene 1AC1
1757 C6H12 (Z)-hex-2-ene 1AC1
1758 C6H12 (Z)-hex-3-ene 1AC2
1759 C6H12 2,3-dimethylbut-1-ene 1A'C2
1760 C6H12 3-methylenepentane 1AC1
1761 C6H12 Cyclohexane 1A1gChair
1762 C6H12 Cyclohexane 1Atwist boat
1763 C6H12 Cyclopentane, methyl- 1AC1
1764 C6H12 hex-1-ene 1A'Cs
1765 C6H14 Butane, 2,2-dimethyl- 1A'C1
1766 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1767 C6H14 Hexane 1AgC2h
1768 C6H14 Pentane, 2-methyl- 1AC1
1769 C6H14 Pentane, 3-methyl- 1A'Cs
1770 C4N2 2-Butynedinitrile 1ΣgD∞h
1771 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1772 C4H2N2 Fumaronitrile 1AgC2h
1773 C2H2N4 sym-tetrazine 1AgD2h
1774 C3H3N3 1,3,5-Triazine 1A1'D3h
1775 CH3N5 5-Aminotetrazole 1AC1
1776 C4H4N2 1,3-Diazine 1A1C2v
1777 C4H4N2 Pyrazine 1AgD2h
1778 C4H4N2 Pyridazine 1A1C2v
1779 C4H4N2 Succinonitrile 1AgC2h
1780 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1781 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1782 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1783 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1784 C5H5N Pyridine 1A1C2v
1785 B3N3H6 borazine 1A1'D3h
1786 C6H6 Fulvene 1A1C2v
1787 C5H6N+ Pyridinium 1A1C2v
1788 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1789 C5H7N (E)-2-Pentenenitrile 1A'Cs
1790 C5H7N (E)-3-Pentenenitrile 1AC1
1791 C5H7N (Z)-2-Pentenenitrile 1AC1
1792 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1793 C5H7N Cyclobutanecarbonitrile 1A'Cs
1794 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1795 C5H9N Butanenitrile, 2-methyl- 1AC1
1796 C5H9N Pentanenitrile 1A'Cs
1797 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1798 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1799 C5H11N Cyclopentanamine 1A'Cs
1800 C5H11N Piperidine 1A'NH equatorial
1801 C5H11N Piperidine 1A'NH axial
1802 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1803 Li2CO3 Lithium Carbonate 1A1C2v
1804 C2O4-- oxalate anion 1A1D2d
1805 MgSO4 Magnesium Sulfate 1A1C2v
1806 N2O4 Dinitrogen tetroxide 1AgD2d
1807 C3H2O3 vinylene carbonate   
1808 C2H2O4 Oxalic Acid 1AgC2h
1809 C2H3NO3 Oxamic acid 1A'H out
1810 C2H3NO3 Oxamic acid 1A'H in
1811 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1812 C2H4N2O2 Oxalamide 1AgC2h
1813 C2H4N2S2 Ethanedithioamide 1AGC2h
1814 C2H4CO3 Ethylene carbonate 1A1C2v
1815 C2H4CO3 Ethylene carbonate 1AC2
1816 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1817 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1818 C4H5NO 3-Methylisoxazole 1AC1
1819 C4H5NO Isoxazole, 5-methyl- 1AC1
1820 C4H5NS 4-Methylthiazole 1AC1
1821 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1822 C5H6O 2H-Pyran   
1823 C5H6O 2-methylfuran 1A'Cs
1824 C5H6O 3-Methylfuran 1A'Cs
1825 C5H6O Pentadienal   
1826 C5H6S Thiophene, 2-methyl- 1A'Cs
1827 C5H6S Thiophene, 3-methyl- 1A'Cs
1828 C4H6O2 γ–Butyrolactone 1AC1
1829 C4H6O2 2,3-Butanedione 1AgC2h
1830 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1831 C4H6O2 Crotonic Acid 1A'Cs
1832 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1833 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1834 C4H6OS Vinyl sulfoxide 1A'Cs
1835 CH6N4S Carbonothioic dihydrazide 1AC2
1836 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1837 C2H6N2O2 Dimethylnitroamine 1AC1
1838 C3H6O3 1,3,5-Trioxane 1A1C1
1839 C3H6S3 1,3,5-Trithiane 1A1C3v
1840 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1841 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1842 C4H7NO 2-Pyrrolidinone 1AC1
1843 C4H7NO Ethoxyacetonitrile 1A'Cs
1844 C4H7NO Methacrylamide 1AC1
1845 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1846 C3H7ONO Propyl nitrite 1A'Cs
1847 C3H7ONO Propyl nitrite 1AC1
1848 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1849 CH3CH(NH2)COOH Alanine 1AC1
1850 CH3NHCH2COOH Sarcosine 1AC1
1851 NH2CH2CH2COOH β–alanine 1AC1
1852 NH2COOC2H5 Urethane 1AC1
1853 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1854 C5H8O Cyclopentanone 1AC2
1855 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1856 C5H8O Methyl cyclopropyl ketone 1A'Cs
1857 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1858 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1859 NH2CONHC2H5 Urea, ethyl- 1AC1
1860 C4H8O2 1,3-Dioxane 1A'Cs
1861 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1862 C4H8O2 1,4-Dioxane 1AgC2h
1863 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1864 C4H8O2 Ethyl acetate 1A'Cs
1865 C4H8OS s-Ethyl thioacetate 1AC1
1866 C3H8O3 1,2,3-Propanetriol 1AC1
1867 C3H8O2S (Methylsulfonyl)ethane 1AC1
1868 C4H9NO Butanamide 1AC1
1869 C4H9NO Propanamide, 2-methyl- 1AC1
1870 C5H10O 2-Butanone, 3-methyl- 1AC1
1871 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1872 C5H10O 2-methylbutyraldehyde 1AC1
1873 C5H10O 2-Pentanone 1A'Cs
1874 C5H10O 3-Pentanone 1A1C2v
1875 C5H10O Cyclopentanol 1AC1
1876 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1877 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1878 C5H10S 3-Ethylthio-1-propene 1A'C1
1879 C5H10S Cyclopentanethiol 1AC1
1880 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1881 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1882 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1883 C4H10O2 1,3-Butanediol 1AC1
1884 C4H10O2 1,4-Butanediol 1AgC2h
1885 C4H10OS Diethyl sulfoxide 1AC1
1886 C4H10S2 1,4-Butanedithiol 1AgC2h
1887 C4H11NO Diethylhydroxylamine 1A'Cs
1888 C5H12O 1-Butanol, 2-methyl- 1AC1
1889 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1890 C5H12O 1-Pentanol 1A'Cs
1891 C5H12O 3-Pentanol 1AC1
1892 C5H12O Butane, 1-methoxy- 1A'Cs
1893 C5H12O Propane, 1-ethoxy- 1A'Cs
1894 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1895 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1896 C5H12S 1-Pentanethiol 1A'C1
1897 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1898 C5H12S 2-Butanethiol, 2-methyl- 1AC1
1899 C5H12S Butane, 1-(methylthio)- 1A'Cs
1900 C5H12S Ethyl propyl sulfide 1A'Cs
1901 C5H12S Propane, 2-(ethylthio)- 1A'C1
1902 C4F2 difluorobutadiyne   
1903 ClCOClCO Oxalyl chloride 1AGC2h
1904 CF3CN Acetonitrile, trifluoro- 1A1C3v
1905 B2F4 Diboron tetrafluoride 1AGD2h
1906 B2F4 Diboron tetrafluoride 1A1D2d
1907 B2Cl4 Diboron tetrachloride 1A1D2
1908 C2F4 Tetrafluoroethylene 1AgD2h
1909 C2ClF3 Ethene, chlorotrifluoro-   
1910 CF2CCl2 difluorodichloroethylene 1A1C2v
1911 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1912 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1913 C2Cl4 Tetrachloroethylene 1AgD2h
1914 C2Br4 tetrabromoethene   
1915 CF3OF Trifluoromethylhypofluorite 1A'Cs
1916 SiF5- silicon pentafluoride anion   
1917 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1918 PF5 Phosphorus pentafluoride 1A1'D3h
1919 AsF5 Arsenic pentafluoride 1A1'D3h
1920 PCl5 Phosphorus pentachloride 1A1'C4v
1921 SF5 Sulfur pentafluoride 2A1C4v
1922 SF5+ pentafluoro sulfur cation 1A1'D3h
1923 BrF5 bromine pentafluoride 1A1C4v
1924 ClF5 chlorinepentafluoride 1A1C4v
1925 CF3CHO trifluoroacetaldehyde 1A'Cs
1926 CCl3CHO trichloroacetaldehyde 1A'Cs
1927 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1928 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1929 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1930 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1931 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1932 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1933 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1934 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1935 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1936 CF3COOH trifluoroacetic acid 1A'Cs
1937 C4H3ClO Furan, 2-chloro 1A'Cs
1938 C4H3ClO Furan,3-chloro 1A'Cs
1939 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1940 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1941 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1942 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1943 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1944 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1945 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1946 C5H11Cl Pentane, 1-chloro- 1A'Cs
1947 C4H8O2 Butanoic acid 1AC1
1948 C6H5CH2 benzyl radical 2B1Cs
1949 C7H7 cycloheptatrienyl radical 2A2C2v
1950 C7H7+ cycloheptatrienyl cation 1A1'D7h
1951 C6H5CH3 toluene 1A'Cs
1952 C7H8 Norbornadiene 1A1C2v
1953 C7H14 cycloheptane 1AC2
1954 C7H16 2-methylhexane 1AC1
1955 C7H16 3-methylhexane 1AC1
1956 C7H16 heptane 1A1C2v
1957 CH(CN)3 tricyanomethane   
1958 HN=C=C(CN)2 Dicyanoketenimine   
1959 C6H5NH2 aniline 1A'Cs
1960 C6H13N cyclohexanamine 1AC1
1961 C6H15N triethylamine 1AC3
1962 C4H2O3 Maleic Anhydride 1A1C2v
1963 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1964 C5H4O2 furfural 1A'OCCO cis
1965 C5H4O2 furfural 1A'OCCO trans
1966 C6H5O phenoxy radical 2B1C2v
1967 C6H5OH phenol 1A'Cs
1968 C6H6O 2,5-Cyclohexadienone 1A1C2v
1969 HO2CCHNH2CH2OH Serine 1AC1
1970 C5H8O2 Acetylacetone 1AC2
1971 C6H10O cyclohexanone 1A'Cs
1972 C6H12O Oxepane   
1973 C3H7OC3H7 di-n-propyl ether 1A1C2v
1974 C3H7OC3H7 di-n-propyl ether 1AC2
1975 F2CCCF2 tetrafluoroallene   
1976 CF3COO- trifluoro acetate anion 1A'Cs
1977 CF3COF trifluoroacetyl fluoride 1A'Cs
1978 PF6 Hexafluorophosphate neutral 2B2C2v
1979 PF6- Hexafluorophosphate ion 1A1GOh
1980 SF6 Sulfur Hexafluoride 1A1GOh
1981 SeF6 Selenium hexafluoride 1A1GOh
1982 SF5Cl sulfur chloropentafluoride 1A1C4v
1983 CF3CHF2 pentafluoroethane 1A'Cs
1984 C6H5F Fluorobenzene 1A1C2v
1985 C6H5Cl chlorobenzene 1A1C2v
1986 C6H5Br bromobenzene 1A1C2v
1987 C8H6 Calicene 1A1C2v
1988 C6H5CCH phenylacetylene 1A1C2v
1989 C8H6 benzocyclobutadiene 1A1C2v
1990 C8H6 Pentalene 1AgC2h
1991 C6H5CHCH2 Styrene 1A'Cs
1992 C8H8 cubane 1A1GOh
1993 C8H8 cyclooctatetraene 1A1D2d
1994 C6H5CH2CH3 Ethylbenzene 1A'Cs
1995 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1996 C8H14 Bicyclo[2.2.2]octane 1A1D3
1997 C8H16 cyclooctane 1A1D4d
1998 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1999 C8H18 Octane 1AGC2h
2000 C6H5CN phenyl cyanide 1A1C2v
2001 C6H12N2 Triethylenediamine 1A1'D3h
2002 C6H12N2 Triethylenediamine 1A1D3
2003 S4N4 Tetrasulfur tetranitride   
2004 S8 Octasulfur 1A1D4d
2005 C6H4O2 parabenzoquinone 1AgD2h
2006 C6H5CHO benzaldehyde 1A'Cs
2007 C6H5OCH3 Anisole 1A'Cs
2008 C5H9NO2 Proline 1AC1
2009 C6H12O2 Methyl pivalate 1AC1
2010 C6H12O2 Hexanoic acid 1A1Cs
2011 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2012 C4F4 tetrafluorcyclobutadiene 1AGC2h
2013 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2014 CF3CF2Cl pentafluorochloroethane 1A'Cs
2015 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2016 C2F6 hexafluoroethane 1A1gD3d
2017 C2Cl6 hexachloroethane 1A1gD3d
2018 C6H4F2 orthodifluorobenzene 1A1C2v
2019 C6H4F2 1,4-difluorobenzene 1AgD2h
2020 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2021 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2022 C6H4Cl2 1,4-dichlorobenzene   
2023 C6H5NO nitrosobenzene 1A'Cs
2024 C9H8 Indene 1A'Cs
2025 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2026 C9H12 n-propyl benzene 1A'Cs
2027 C9H20 Nonane 1A1C2v
2028 C(CN)4 tetracyanomethane 1A1Td
2029 C5H4N4 purine 1ACs
2030 C8H7N Indole 1A'Cs
2031 C3H3N3O3 cyanuric acid 1A1'D3h
2032 C6H5NO2 Nitrobenzene 1A1C2v
2033 C6H5COOH benzoic acid 1A'Cs
2034 CH3COC6H5 acetophenone 1AC1
2035 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2036 C3F6 hexafluoropropene   
2037 C6H3F3 Benzene trifluoride 123 1A1C2v
2038 C8H18O 1-Octanol   
2039 C10H8 Azulene 1A1C2v
2040 C10H8 naphthalene 1AgD2h
2041 C10H10 bullvalene   
2042 C10H16 adamantane 1A1Td
2043 C6N4 Tetracyanoethylene 1AGD2h
2044 C6N4- tetracyanoethylene anion 2B2GD2h
2045 C10H22 Decane 1AGC2h
2046 C4F6 perfluorobutadiene 1AgC2h
2047 C4F6 perfluorobutadiene 1AC2
2048 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2049 C3F8 perfluoropropane 1A1C2v
2050 C12H8 biphenylene 1AgD2h
2051 C12H10 biphenyl 1AD2
2052 C12H10 Heptalene 1AC2
2053 C6H12O6 Inositol 1A1GD3d
2054 C6F6 hexafluorobenzene 1A1GD6h
2055 S2F10 disulphur decafluoride   
2056 C14H10 Anthracene 1AgD2h
2057 C12H10N2 azobenzene 1AGC2h
2058 C16H10 Pyrene 1AgD2h

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 AlH3+ aluminum trihydride cation alh3+  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 Sn Tin atom sn  
10 Sn+ Tin cation sn+  
11 SiH2D2 silane-d2 sih2d2  
12 SnH4 Stannane snh4  
13 Sb Antimony atom sb  
14 SbH Antimony monohydride sbh  
15 SbH3 Stibine sbh3  
16 Cr Chromium atom cr  
17 Te Tellurium atom te  
18 Te+ Tellurium atom cation te+  
19 TeH Telluryl radical teh  
20 H2Te Hydrogen Telluride h2te  
21 Mn Manganese atom mn  
22 I Iodine atom iodine  
23 I- Iodine atom anion iodine-  
24 I+ Iodine atom cation iodine+  
25 HI Hydrogen iodide hi  
26 HI+ Hydrogen iodide cation hi+  
27 H2I+ Iodonium h2i+  
28 Fe Iron atom fe  
29 Xe Xenon atom xe  
30 XeH+ Xenon, protonated xeh+  
31 Co Cobalt atom cobalt  
32 BGa Boron Gallium bga  
33 SiGe Silicon Germanium sige  
34 TiN Titanium mononitride tin  
35 SbN Antimony nitride sbn  
36 HPO+ Hydrogen phosphorus oxide cation hpo+  
37 CSe+ Carbon monoselenide cation cse+  
38 GeO+ Germanium monoxide cation geo+  
39 TeO Tellurium monoxide teo  
40 Te2 Tellurium diatomic te2  
41 LiI Lithium Iodide lii  
42 NaI Sodium Iodide nai  
43 KI Potassium Iodide ki  
44 ZnF- Zinc monofluoride anion znf-  
45 ZnF+ Zinc monofluoride cation znf+  
46 ScF Scandium monofluoride scf  
47 AlI Aluminum monoiodide ali  
48 SbF Antimony monofluoride sbf  
49 SbCl Antimony monochloride sbcl  
50 IO Iodine monoxide io  
51 IF Iodine monofluoride if  
52 ICl Iodine monochloride icl  
53 IBr Iodine monobromide ibr  
54 I2 Iodine diatomic i2  
55 I2+ Iodine diatomic cation i2+  
56 HOI Hypoiodous acid hoi  
57 FHF Hydrogen difluoride fhf  
58 CH3Cl+ Methyl chloride cation ch3cl+  
59 CH3I methyl iodide ch3i  
60 SiH3I Silyl Iodide sih3i  
61 NH2BHNH2 diaminoborane nh2bhnh2  
62 NH2CH2NH3+ diaminoethane, protonated pdam  
63 CSe2 Carbon diselenide cse2  
64 SCTe Carbon sulfide Telluride scte  
65 TeO2 Tellurium Dioxide teo2  
66 CS2H+ Carbon disulfide, protonated cs2h+  
67 HNNO nitrosoazane hnno  
68 HNO2+ nitrous acid cation hno2+  
69 CH3CO- Acetyl anion ch3co-  
70 NH3CHO+ Formamide, N-Protonated nh3cho+  
71 ICN Cyanogen iodide icn  
72 INO Nitrosyl iodide ino  
73 FOO Dioxygen monofluoride radical foo  
74 I3- triiodide i3-  
75 CH2FI fluoroiodomethane ch2fi  
76 CH2ClI chloroiodomethane ch2cli  
77 CH2BrI bromoiodomethane ch2bri  
78 CH2I2 Diiodomethane ch2i2  
79 CH2CHF+ fluoroethene cation ch2chf+  
80 CH3SiFH2 fluoromethylsilane ch3sifh2  
81 C2H5I Ethyl iodide c2h5i  
82 XeF2 Xenon difluoride xef2  
83 B(CH3)3 trimethylborane bme3  
84 SiH(CH3)3 trimethylsilane trimsi  
85 C3H7N Azetidine azet  
86 TeO3 Tellurium trioxide teo3  
87 C2H2CO cyclopropenone c2h2co  
88 HCCCHO 2-propynal hcccho  
89 C2H2O2+ Ethanedial cation c2h2o2+  
90 H2CS3 thiocarbonic acid h2cs3  
91 C2H3NO Nitrosoethylene c2h3no  
92 C3H4O 2-Propyn-1-ol c107197  
93 C3H4O Methylketene c6004440  
94 NH2CONH2+ Urea cation urea+  
95 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
96 CH3SOCH3 Dimethyl sulfoxide dmso  
97 H2OCH3OCH3 water dimethylether dimer h2och3och3  
98 Na2F2 Sodium Fluoride Dimer na2f2  
99 AlBr3 Aluminum Bromide albr3  
100 ClO3 Chlorine trioxide clo3  
101 SbF3 Antimony Trifluoride sbf3  
102 SbCl3 Antimony Trichloride sbcl3  
103 AsBr3 Arsenic tribromide asbr3  
104 NI3 Nitrogen triiodide ni3  
105 PI3 Phosphorus triiodide pi3  
106 IF3 iodone trifluoride if3  
107 CHF2I difluoroiodomethane chf2i  
108 CHFClI fluorochloroiodomethane chfcli  
109 CHCl2I dichloroiodomethane chcl2i  
110 CHI3 Iodoform chi3  
111 CH2FCHO Fluoroacetaldehyde ch2fcho  
112 CH2CFCH3 2-fluoropropene 2fpro  
113 C3H9O+ trimethyl oxonium cation c3h9o+  
114 C5H6 3-Penten-1-yne, (Z)- c1574409  
115 C5H7 1,3-pentadienyl radical pdyl  
116 C2H3N3 1H-1,2,4-Triazole c288880  
117 C4H5N 2H-pyrrole pyrrole2  
118 C4H5N 3H-pyrrole pyrrole3  
119 CH2CHCH2CN Allylcyanide ch2chch2cn  
120 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
121 CH3C(O)OO acetyl peroxy radical ch3coo2  
122 C4H4O+ Furan cation furan+  
123 C4H10O+ 1-Butanol cation butanol1+  
124 CCl4+ Carbon tetrachloride cation ccl4+  
125 CF3I trifluoroiodomethane cf3i  
126 CCl3I trichloroiodomethane ccl3i  
127 CFClBrI fluorochlorobromoiodomethane cfclbri  
128 CF2I2 difluorodiiodomethane cf2i2  
129 CCl2I2 dichlorodiiodomethane ccl2i2  
130 CBr3I tribromoiododmethane cbr3i  
131 GeBr4 Germanium tetrabromide gebr4  
132 CI4 tetraiodomethane ci4  
133 SiI4 silicon tetraiodide sii4  
134 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
135 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
136 NH3BCl3 Amminetrichloroboron nh3bcl3  
137 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
138 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
139 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
140 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
141 C4H9F 1-fluorobutane butaf1  
142 CH3CHFCH2CH3 2-fluorobutane butaf2  
143 XeF4 Xenon tetrafluoride xef4  
144 C6H6 3,4-Dimethylenecyclobutene cb34m  
145 C6H8 1,3-Cyclohexadiene cyhexadiene13  
146 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
147 C6H12 2,3-dimethyl-but-2-ene tmeet  
148 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
149 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
150 C5H5N E-2,4-pentadienenitrile bdcn  
151 Na2CO3 Sodium Carbonate na2co3  
152 C4H4O2 2(5H)-Furanone furanone  
153 C2H4O4 Formic acid dimer fadimer  
154 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
155 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
156 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
157 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
158 HCONH2CN2H4 formamide aminomethanimine dimer d13  
159 C5H10O Pentanal pal  
160 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
161 C2F4+ Tetrafluoroethylene cation c2f4+  
162 C2FCl3 fluorotrichloroethene c2fcl3  
163 SbCl5 Antimony pentachloride sbcl5  
164 IF5 pentafluoroiodine if5  
165 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
166 C7H8 cycloheptatriene cht  
167 C7H8 Quadricyclane qucy  
168 C7H12 Norbornane nor  
169 C6H7N 2-Methylpyridine mp  
170 C6H13N 2-Methylpiperidine pip2m  
171 N2O5 Dinitrogen pentoxide n2o5  
172 C5H5NO 2(1H)-Pyridinone c72762006  
173 C5H5NO 2(3H)-Pyridinone c9000048  
174 C5H5NO 2(5H)-Pyridinone c9000037  
175 C5H5NO 2-Pyridinol c109104  
176 C5H5NO 3(2H)-Pyridinone c9000004  
177 C5H5NO 3(4H)-Pyridinone c9000026  
178 C5H5NO 3(6H)-Pyridinone c9000015  
179 C5H5NO 3-Pyridinol c109002  
180 C5H5NO 4(1H)-Pryidinone c9000060  
181 C5H5NO 4(3H)-Pryidinone c9000059  
182 C5H5NO 4-Pyridinol c626642  
183 C6H6O 2,4-Cyclohexadienone c24599573  
184 C6H5SH Benzenethiol phsh  
185 C4H8O2S Sulfolane sulfolane  
186 C7H10 Norbornene norbornene  
187 CH(C2H3)3 trivinyl methane tvm  
188 C6H12O hexanal c6h12o  
189 CF3COCl trifluoroacetyl chloride cf3cocl  
190 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
191 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
192 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
193 CCl3CHCl2 pentachloroethane ccl3chcl2  
194 CH3C6H4CH3 meta-xylene mxylene  
195 CH3C6H4CH3 paraxylene pxylene  
196 C4O4-- squarate dianion c4o4--  
197 C4H4N2O2 Uracil uracil  
198 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
199 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
200 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
201 IF7 Iodine heptafluoride if7  
202 C6H4F2 metadifluorobenzene mdfb  
203 Fe(CO)5 Iron pentacarbonyl ipc  
204 Fe(C5H5)2 ferrocene fecp2  
205 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
206 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
207 C12H8 Acenaphthylene acenaph  
208 C13H10 Fluorene fluorene  
209 C14H10 Phenanthrene phenanthrene  
210 C14H14 Bibenzyl bibenzyl  
211 C6H5COC6H5 benzophenone benzophenone  
212 C18H12 Tetracene tetracene  
213 C24H12 Coronene coronene  
214 C60 Buckminsterfullerene c60