return to home page

III.F.1.a.

Calculations completed by molecule.

Click on an entry for a table of calculations done for a given molecule.
molecule name charge state conformation calulations
H- Hydrogen atom anion -1 2S 1 290
H Hydrogen atom 0 1S 1 435
H+ Hydrogen atom cation 1 1 402
D- Deuterium atom anion -1 2S 1 2
D Deuterium atom 0 1S 1 252
D+ Deuterium atom cation 1 1 2
H2- hydrogen diatomic anion -1 2Σu+ 1 270
H2 Hydrogen diatomic 0 1Σg 1 770
H2+ Hydrogen cation 1 2Σg+ 1 211
D2 Deuterium diatomic 0 1Σg 1 312
HD Deuterium hydride 0 1Σg 1 287
H3+ hydrogen trimer cation 1 1A1' 1 222
He- Helium atom anion -1 2S 1 223
He Helium atom 0 1S 1 702
He+ Helium atom cation 1 2S 1 237
HeH Helium hydride 0 2Σ 1 20
HeH+ Helium hydride cation 1 1Σ 1 254
He2+ helium dimer cation 1 2Σu 1 254
Li- Lithium atom anion -1 1S 1 244
Li Lithium atom 0 2S 1 873
Li+ Lithium atom cation 1 1S 1 498
LiH- lithium hydride anion -1 2Σ 1 283
LiH Lithium Hydride 0 1Σ 1 774
LiH+ lithium hydride cation 1 2Σ 1 282
Be- Beryllium atom anion -1 2P 1 244
Be Beryllium atom 0 1S 1 821
Be+ Beryllium atom cation 1 2S 1 776
BeH- berylium monohydride anion -1 1Σ 1 266
BeH beryllium monohydride 0 2Σ 1 592
BeH+ beryllium monohydride cation 1 1Σ 1 267
BeH2 beryllium dihydride 0 1Σg 1 436
BeH2+ Beryllium dihydride cation 1 2Σ 1 371
BeH2+ Beryllium dihydride cation 1 2ΣU 2 367
B- Boron atom anion -1 3P 1 244
B- Boron atom anion -1 1D 1 2
B Boron atom 0 2P 1 912
B Boron atom 0 4P 1 781
B+ Boron atom cation 1 1S 1 794
BH- boron monohydride anion -1 2Π 1 263
BH- boron monohydride anion -1 4Σ 1 374
BH Boron monohydride 0 1Σ 1 321
BH+ boron monohydride cation 1 2Σ 1 246
BH2- boron dihydride anion -1 3B1 1 373
BH2- boron dihydride anion -1 1A1 1 364
BH2 boron dihydride 0 2A1 1 328
BH2+ Boron dihydride cation 1 1Σg 1 345
BH3- boron trihydride anion -1 2A2" 1 236
BH3- boron trihydride anion -1 2A1 2 14
BH3 boron trihydride 0 1A1' 1 476
BH3+ boron trihydride cation 1 2E' 1 249
BH3+ boron trihydride cation 1 2B2 2 409
BH3+ boron trihydride cation 1 3 1
BH4- borohydride anion -1 1A1 1 216
C- Carbon atom anion -1 4S 1 245
C Carbon atom 0 3P 1 914
C Carbon atom 0 1D 1 729
C+ Carbon atom cation 1 2P 1 800
CH- methylidyne anion -1 3Σ 1 267
CH Methylidyne 0 2Π1/2 1 326
CH Methylidyne 0 2Π3/2 1 1
CH Methylidyne 0 4Σ- 1 237
CH Methylidyne 0 2Δ 1 1
CH+ Methylidyne cation 1 1Σ 1 259
CH2- methylene anion -1 2B1 1 250
CH2 Methylene 0 3B1 1 575
CH2 Methylene 0 3ΣG 2 38
CH2 Methylene 0 1A1 1 402
CH2+ methylene cation 1 2A1 1 299
CH3- methyl anion -1 1A1 1 252
CH3 Methyl radical 0 2A1 1 557
CH3+ methyl cation 1 1A1' 1 76
CH4 Methane 0 1A1 1 843
CH4+ Methane cation 1 2B1 1 260
CH4+ Methane cation 1 2T2 2 226
CH4+ Methane cation 1 2B2 3 237
CD4 methane-d4 0 1A1 1 346
CH3D methane-d 0 1A1 1 346
CH2D2 methane-d2 0 1A1 1 346
CHD3 methane-d3 0 1A1 1 346
N- Nitrogen atom anion -1 3S 1 286
N Nitrogen atom 0 4S 1 917
N Nitrogen atom 0 2D 1 495
N+ Nitrogen atom cation 1 3P 1 800
NH- Imidogen anion -1 2Π 1 266
NH Imidogen 0 3Σ- 1 331
NH Imidogen 0 1Δ+ 1 256
NH+ imidogen cation 1 2Π 1 268
NH2- amino anion -1 1A1 1 277
NH2 Amino radical 0 2B1 1 323
NH2+ Amino cation 1 3B1 1 256
NH2+ Amino cation 1 1A1 1 258
ND2 Amidogen-d2 0 2B1 1 333
NH3 Ammonia 0 1A1 1 859
NH3+ ammonia cation 1 2A2" 1 212
ND3 Ammonia-d3 0 1A1 1 312
NH4+ ammonium cation 1 1A1 1 214
O- Oxygen atom anion -1 2P 1 285
O Oxygen atom 0 3S 1 916
O+ Oxygen atom cation 1 4S 1 797
OH- hydroxide anion -1 1Σ 1 250
OH Hydroxyl radical 0 2Π 1 888
OH+ hydoxyl cation 1 3Σ 1 258
OH+ hydoxyl cation 1 3Π 1 8
OH+ hydoxyl cation 1 1Σ 1 260
DO Hydroxyl-d 0 2Π 1 328
H2O- water anion -1 2A1 1 225
H2O- water anion -1 2A' 2 29
H2O Water 0 1A1 1 813
H2O+ water cation 1 2B1 1 251
D2O Deuterium oxide 0 1A1 1 323
HDO Water-d1 0 1A1 1 450
H3O+ hydronium 1 1A1 1 265
F- Fluorine atom anion -1 1S 1 246
F Fluorine atom 0 2P 1 908
F+ Fluorine atom cation 1 3S 1 797
HF- hydrogen fluoride anion -1 2Σ 1 265
HF Hydrogen fluoride 0 1Σ 1 847
HF+ hydrogen fluoride cation 1 2Π 1 266
DF Hydrofluoric acid-d 0 1Σ 1 358
H2F+ dihydrogen fluoride cation 1 1A1 1 213
Ne- Neon atom anion -1 2S 1 268
Ne Neon atom 0 1S 1 783
Ne+ Neon atom cation 1 2P 1 726
NeH neon hydrogen 0 2Σ 1 417
NeH+ neon hydrogen cation 1 1Σ 1 251
Na- Sodium atom anion -1 1S 1 283
Na Sodium atom 0 2S 1 846
Na+ Sodium atom cation 1 1S 1 457
NaH- sodium hydride anion -1 2Σ 1 237
NaH sodium hydride 0 1Σ 1 425
NaH+ sodium hydride cation 1 2Σ 1 390
Mg- Magnesium atom anion -1 2P 1 284
Mg Magnesium atom 0 1S 1 821
Mg+ Magnesium atom cation 1 2S 1 775
MgH- magnesium monohydride anion -1 1Σ 1 258
MgH magnesium monohydride 0 2Σ 1 278
MgH+ magnesium monohydride cation 1 1Σ 1 259
MgH2 magnesium dihydride 0 1Σg 1 283
Al- Aluminum atom anion -1 3P 1 284
Al- Aluminum atom anion -1 1D 1 14
Al Aluminum atom 0 2P 1 888
Al+ Aluminum atom cation 1 1S 1 774
AlH- aluminum monohydride anion -1 2Π 1 252
AlH aluminum monohydride 0 1Σ 1 320
AlH+ aluminum monohydride cation 1 2Σ 1 250
AlH2- aluminum dihydride anion -1 1A1 1 274
AlH2 aluminum dihydride 0 2A1 1 296
AlH2+ aluminum dihydride cation 1 1Σg 1 273
AlH3- aluminum trihydride anion -1 2A2" 1 269
AlH3- aluminum trihydride anion -1 2 4
AlH3 aluminum trihydride 0 1A1' 1 305
AlH3+ aluminum trihydride cation 1 2E 1 261
AlH3+ aluminum trihydride cation 1 2A1 2 261
AlH4- Aluminum tetrahydride anion -1 1A1 1 207
Si- Silicon atom anion -1 4S 1 286
Si Silicon atom 0 3P 1 998
Si Silicon atom 0 1S 1 776
Si+ Silicon atom cation 1 2P 1 787
SiH- silicon monohydride anion -1 3Σ 1 389
SiH Silylidyne 0 2Π 1 324
SiH+ silicon monohydride cation 1 1Σ 1 246
SiH2- silicon dihydride anion -1 2B1 1 274
SiH2 silicon dihydride 0 1A1 1 516
SiH2 silicon dihydride 0 3B1 1 469
SiH2+ silicon dihydride cation 1 2A1 1 274
SiH3- Silyl anion -1 1A1 1 277
SiH3 Silyl radical 0 2A1 1 304
SiH3+ Silyl cation 1 1A1' 1 286
SiH4 Silane 0 1A1 1 308
SiH4+ Silane cation 1 2B1 1 20
P- Phosphorus atom anion -1 3P 1 285
P Phosphorus atom 0 4S 1 975
P+ Phosphorus atom cation 1 3P 1 283
PH- phosphorus monohydride anion -1 2Π 1 248
PH phosphorus monohydride 0 3Σ- 1 305
PH phosphorus monohydride 0 1Δ 1 255
PH phosphorus monohydride 0 1Σ+ 1 36
PH+ phosphorus monohydride cation 1 2Π 1 247
PH2- Phosphino anion -1 1A1 1 278
PH2 Phosphino radical 0 2B1 1 304
PH2+ Phosphino cation 1 1A1 1 278
PH3 Phosphine 0 1A1 1 313
PH3+ Phosphine cation 1 2A1 1 273
PH4+ phosphonium cation 1 1A1 1 256
S- Sulfur atom anion -1 2P 1 285
S Sulfur atom 0 3P 1 944
S+ Sulfur atom cation 1 4S 1 284
DS Mercapto-d 0 2Π 1 310
SH- mercapto anion -1 1Σ 1 254
SH Mercapto radical 0 2Π 1 298
SH+ sulfur monohydride cation 1 3Σ 1 252
SH+ sulfur monohydride cation 1 1Π 1 9
H2S- Hydrogen sulfide anion -1 2B2 1 17
H2S- Hydrogen sulfide anion -1 2A' 2 383
H2S Hydrogen sulfide 0 1A1 1 352
H2S+ Hydrogen sulfide cation 1 2B1 1 275
D2S Hydrogen sulfide-d2 0 1A1 1 303
H3S+ H3S+ 1 1A1 1 244
Cl- Chlorine atom anion -1 1S 1 328
Cl Chlorine atom 0 2P 1 938
Cl+ Chlorine atom cation 1 3P 1 799
HCl- hydrogen chloride anion -1 2Σ 1 234
HCl Hydrogen chloride 0 1Σ 1 917
HCl+ hydrogen chloride cation 1 2Π 1 257
DCl Hydrochloric acid-d 0 1Σ 1 290
H2Cl+ dihydrogen monochloride cation 1 1A1 1 274
Ar- Argon atom anion -1 2S 1 268
Ar Argon atom 0 1S 1 759
Ar+ Argon atom cation 1 2P 1 278
ArH+ Argon hydride cation 1 1Σ 1 268
K- Potassium atom anion -1 1S 1 184
K Potassium atom 0 2S 1 297
K+ Potassium atom cation 1 1S 1 178
KH Potassium hydride 0 1Σ 1 152
KH+ Potassium hydrogen cation 1 2Σ 1 234
Ca- Calcium atom anion -1 2D 1 179
Ca Calcium atom 0 1S 1 266
Ca+ Calcium atom cation 1 2S 1 183
CaH Calcium monohydride 0 2Σ 1 342
CaH+ Calcium monohydride cation 1 2Σ 1 290
CaH2 Calcium Hydride 0 1Σg 1 178
CaH2 Calcium Hydride 0 1A1 2 29
Ti- Titanium atom anion -1 4F 1 1
Ti Titanium atom 0 3F 1 220
Ti+ Titanium atom cation 1 2D 1 1
Fe Iron atom 0 5D 1 8
Cu- Copper atom anion -1 1S 1 183
Cu Copper atom 0 2S 1 273
Cu+ Copper atom cation 1 1S 1 186
CuH Copper monohydride 0 1Σ 1 236
Zn- Zinc atom anion -1 2P 1 8
Zn Zinc atom 0 1S 1 264
Zn+ Zinc atom cation 1 2S 1 8
ZnH Zinc monohydride 0 2Σ 1 202
ZnH2 Zinc hydride 0 1Σg 1 145
ZnH2 Zinc hydride 0 1A1 2 31
Ga- Gallium atom anion -1 3P 1 364
Ga Gallium atom 0 2P 1 364
Ga+ Gallium atom cation 1 1S 1 335
GaH Gallium monohydride 0 1Σ 1 335
GaH3 Gallium trihydride 0 1A1' 1 346
Ge- Germanium anion -1 4S 1 363
Ge Germanium atom 0 3P 1 268
Ge+ Germanium cation 1 2P 1 2
GeH germylidene 0 2Π 1 257
GeH2- germylene anion -1 2B1 1 368
GeH2 germylene 0 1A1 1 257
GeH3 Germyl radical 0 2A1 1 319
GeH3+ germyl cation 1 1A1' 1 379
GeH4 Germane 0 1A1 1 239
As- Arsenic anion -1 3P 1 12
As Arsenic atomic 0 4S 1 196
As+ Arsenic cation 1 3P 1 433
AsH Arsenic monohydride 0 3Σ 1 276
AsH Arsenic monohydride 0 1Σ 1 339
AsH+ Arsenic monohydride cation 1 2Π 1 352
AsH2 Arsenic dihydride 0 2A1 1 288
AsH2+ Arsenic dihydride cation 1 1A1 1 335
AsH3 Arsine 0 1A1 1 185
AsH3+ Arsine cation 1 2A1 1 186
Se- Selenium atom anion -1 2P 1 278
Se Selenium atom 0 3P 1 289
Se+ Selenium atom cation 1 4S 1 276
HSe- selenium monohydride anion -1 1Σ 1 235
HSe Selenium monohydride 0 2Π 1 244
HSe+ selenium monohydride cation 1 3Σ 1 223
HSe+ selenium monohydride cation 1 1Σ 1 229
H2Se Hydrogen selenide 0 1A1 1 238
H2Se+ Hydrogen selenide cation 1 2B1 1 261
Br- Bromine atom anion -1 1S 1 276
Br Bromine atom 0 2P 1 337
Br+ Bromine atom cation 1 3P 1 277
HBr- hydrogen bromide anion -1 2Σ 1 228
HBr hydrogen bromide 0 1Σ 1 237
HBr+ hydrogen bromide cation 1 2Π 1 229
Kr Krypton atom 0 1S 1 302
I- Iodine atom anion -1 1S 1 2
I Iodine atom 0 2P 1 137
I+ Iodine atom cation 1 3P 1 2
HI Hydrogen iodide 0 1Σ 1 77
Li2- lithium dimer anion -1 2Σu 1 262
Li2 Lithium diatomic 0 1Σg 1 464
Li2 Lithium diatomic 0 3Σu 1 17
Li2+ lithium diatomic cation 1 2Σg 1 193
LiBe Lithium Beryllium 0 2Σ 1 340
Be2- Beryllium dimer anion -1 2Πu 1 301
Be2 Beryllium diatomic 0 1Σg 1 413
Be2 Beryllium diatomic 0 3Πg 1 423
Be2+ Beryllium diatomic cation 1 1 267
LiB Lithium boride 0 3Π 1 518
B2- Boron diatomic anion -1 4Σg 1 250
B2 Boron diatomic 0 3Σg 1 491
B2 Boron diatomic 0 1Σg 1 442
B2 Boron diatomic 0 5Σu 1 470
B2+ Boron diatomic cation 1 2Π 1 234
LiBH4 Lithium borohydride 0 1A1 1 341
B2H4 Diborane(4) D2d 0 1A1 1 281
HBHHBH Diborane(4) C2V 0 1A1 1 270
B2H6 Diborane 0 1Ag 1 296
LiC Lithium Carbide 0 4Σ 1 369
BC- boron monocarbide anion -1 3Πu 1 290
BC- boron monocarbide anion -1 1Σg+ 1 261
BC boron monocarbide 0 4Σ- 1 375
BC boron monocarbide 0 2Π 1 235
BC+ boron monocarbide cation 1 3Σ 1 239
BC+ boron monocarbide cation 1 1Σ 1 256
C2- carbon diatomic anion -1 2Σg 1 271
C2 Carbon diatomic 0 1Σg+ 1 322
C2 Carbon diatomic 0 3Πu 1 302
C2+ carbon diatomic cation 1 4Σg 1 380
C2+ carbon diatomic cation 1 2Π 1 237
C2H- Ethynyl anion -1 1Σ 1 255
C2H Ethynyl radical 0 2Σ 1 297
C2H+ Ethynyl cation 1 3Π 1 260
C2H+ Ethynyl cation 1 1Σ 1 259
C2H2 Acetylene 0 1Σg 1 833
C2H2+ acetylene cation 1 2Πu 1 249
CCH2 vinylidene 0 1A1 1 268
CCH2 vinylidene 0 3B2 1 400
CH3Li methyl lithium 0 1A1 1 227
C2H3 vinyl 0 2A' 1 320
C2H3+ vinyl cation 1 1A1 1 290
C2H3+ vinyl cation 1 1A1 2 197
C2H4- Ethylene anion -1 2B2g 1 272
C2H4 Ethylene 0 1Ag 1 879
C2H4+ Ethylene cation 1 1 233
CH3CH methylmethylene 0 3A" 1 290
C2H5 Ethyl radical 0 2A' 1 300
C2H5+ Ethyl cation 1 1A1 1 222
C2H5+ Ethyl cation 1 1A' 2 52
C2H6 Ethane 0 1A1g 1 837
C2H6 Ethane 0 1A1' 2 344
C2H6+ ethane cation 1 2Bg 1 340
C2H6+ ethane cation 1 2Ag 2 296
C2H6+ ethane cation 1 2A1g 3 301
C2H7+ Ethane, protonated 1 1A 1 310
C2H7+ Ethane, protonated 1 1A1g 2 36
LiN Lithium Nitride 0 3Σ 1 300
LiN Lithium Nitride 0 1Σ 1 253
LiN+ Lithium Nitride cation 1 4Σ 1 292
LiN+ Lithium Nitride cation 1 2Π 1 1
BeN- Beryllium mononitride anion -1 1Σ 1 296
BeN Beryllium mononitride 0 4Σ 1 375
BeN Beryllium mononitride 0 2Π 1 371
BeN+ Beryllium mononitride cation 1 1Σ 1 20
BeN+ Beryllium mononitride cation 1 3Σ 1 298
BN- boron nitride anion -1 2Σ 1 258
BN boron nitride 0 3Π 1 532
BN boron nitride 0 1Σ 1 449
BN+ boron nitride cation 1 2Π 1 247
CN- cyanide anion -1 1Σ 1 268
CN Cyano radical 0 2Σ 1 325
CN+ Cyano cation 1 1Σ 1 266
N2- nitrogen diatomic anion -1 2Πg 1 269
N2 Nitrogen diatomic 0 1Σg 1 871
N2+ diatomic nitrogen cation 1 2Σg 1 461
HNB hydrogen nitrogen boron 0 2Σ 1 255
HCN- Hydrogen cyanide anion -1 2A' 1 239
HCN Hydrogen cyanide 0 1Σ 1 477
HCN+ hydrogen cyanide cation 1 1 251
HNC hydrogen isocyanide 0 1Σ 1 258
NNH Dinitrogen monohydride 0 2A' 1 257
NNH+ Dinitrogen monohydride cation 1 1Σ 1 250
H2CN H2CN 0 2B2 1 382
H2CN+ H2CN+ 1 1A1 1 264
CNH2 CNH2 0 2B2 1 382
CNH2+ CNH2+ 1 1A1 1 247
HCNH HCNH 0 2A' 1 373
HCNH HCNH 0 2A' 2 374
HCNH+ HCNH+ 1 1Σ 1 240
N2H2 trans-diazine 0 1Ag 1 324
CH2NH Methanimine 0 1A' 1 293
CH2NH2+ methyleneamine cation 1 1 241
N2H4 Hydrazine 0 1A 1 293
CH3NH2 methyl amine 0 1A' 1 312
BH3NH3 borane ammonia 0 1A1 1 229
CH3NH3+ protonated methylamine 1 1A1 1 253
NH3NH3 Ammonia Dimer 0 1Ag 1 191
LiO- lithium oxide anion -1 1Σ 1 261
LiO- lithium oxide anion -1 3Σ 1 295
LiO lithium oxide 0 2Σ 1 284
LiO+ lithium oxide cation 1 3Σ 1 285
LiO+ lithium oxide cation 1 1Σ 1 257
BeO- Beryllium monoxide anion -1 2Σ 1 296
BeO beryllium oxide 0 1Σ 1 418
BeO+ Beryllium monoxide cation 1 2Π 1 410
BO- boron monoxide anion -1 1Σ 1 323
BO boron monoxide 0 2Σ 1 317
BO+ boron monoxide cation 1 1Σ 1 250
CO- carbon monoxide anion -1 2Π 1 268
CO Carbon monoxide 0 1Σ 1 822
CO Carbon monoxide 0 3Π 1 323
CO+ carbon monoxide cation 1 2Σ 1 404
NO- nitric oxide anion -1 3Σ 1 250
NO- nitric oxide anion -1 1Δ 1 261
NO Nitric oxide 0 2Π 1 882
NO+ nitric oxide cation 1 1Σ 1 271
O2- oxygen diatomic anion -1 2Π 1 256
O2 Oxygen diatomic 0 3Σg 1 916
O2 Oxygen diatomic 0 1Δg 1 347
O2+ diatomic oxygen cation 1 2ΠG 1 456
LiOH lithium hydroxide 0 1Σ 1 257
BeOH beryllium hydroxide 0 2A' 1 261
HBO Boron hydride oxide 0 1Σ 1 284
HCO- formyl anion -1 1 239
HCO Formyl radical 0 2A' 1 309
HCO+ Formyl cation 1 1 293
HNO- Nitrosyl hydride anion -1 1 280
HNO Nitrosyl hydride 0 1A' 1 316
HNO+ Nitrosyl hydride cation 1 2A' 1 276
HO2- Hydroperoxy anion -1 1 294
HO2 Hydroperoxy radical 0 2A" 1 343
HO2+ Hydroperoxy cation 1 3A" 1 264
HO2+ Hydroperoxy cation 1 3Σ 2 4
HO2+ Hydroperoxy cation 1 1A' 1 278
H2CO- formaldehyde anion -1 2A' 1 199
H2CO Formaldehyde 0 1A1 1 835
H2CO+ formaldehyde cation 1 2B2 1 245
HOCH hydroxycarbene 0 1A' 1 345
HOCH hydroxycarbene 0 1A' 2 345
H2O2 Hydrogen peroxide 0 1A 1 330
H2O2+ Hydrogen peroxide cation 1 2Bg 1 326
H2O2+ Hydrogen peroxide cation 1 2A1 2 374
CH3O- methoxy anion -1 1A1 1 194
CH3O Methoxy radical 0 2A' 1 279
CH2OH Hydroxymethyl radical 0 2A 1 302
CH2OH+ hydroxymethyl cation 1 1 248
NH2OH hydroxylamine 0 1A' 1 315
NH3O Ammonia Oxide 0 1A1 1 345
H3O2+ hydrogen peroxide, protonated 1 1A' 1 258
CH3OH- Methyl alcohol anion -1 2A1 1 22
CH3OH Methyl alcohol 0 1A' 1 496
CH3OH+ Methyl alcohol cation 1 2A" 1 21
H2OH2O water dimer 0 1A' 1 511
CH3OH2+ Methanol, protonated 1 1A' 1 312
H2ONH3 Water Ammonia Dimer 0 1A' 1 183
LiF- lithium fluoride anion -1 2Σ 1 296
LiF lithium fluoride 0 1Σ 1 262
LiF+ lithium fluoride cation 1 2Π 1 290
BeF- Beryllium monofluoride anion -1 1Σ 1 408
BeF Beryllium monofluoride 0 2Σ 1 271
BeF+ Beryllium monofluoride cation 1 1 291
BF- Boron monofluoride anion -1 1 248
BF Boron monofluoride 0 1Σ 1 880
BF+ Boron monofluoride cation 1 1 248
CF- carbon monofluoride anion -1 3Σ 1 266
CF- carbon monofluoride anion -1 1Σ 1 262
CF Fluoromethylidyne 0 2Π 1 331
CF+ carbon monofluoride cation 1 1Σ 1 252
NF- nitrogen monofluorine anion -1 2Π 1 251
NF nitrogen fluoride 0 3Σ 1 328
NF nitrogen fluoride 0 1Σ 1 260
NF+ nitrogen monofluoirde cation 1 2Π 1 251
FO- flourine oxide anion -1 1Σ 1 253
FO Oxygen monofluoride 0 2Π 1 315
FO+ fluorine monoxide cation 1 3Σ 1 253
F2- flourine diatomic anion -1 2ΣU 1 268
F2 Fluorine diatomic 0 1Σg 1 837
F2+ flourine diatomic cation 1 2ΠG 1 262
HCF Fluoromethylene 0 1A' 1 285
HCF Fluoromethylene 0 3A" 1 190
HOF Hypofluorous acid 0 1A' 1 305
FHF- FHF- -1 1Σg 1 312
FHF FHF 0 2Π 1 1
CH2F fluoromethyl radical 0 2A 1 271
NH2F monofluoroamine 0 1A' 1 260
H2F2 Hydrogen fluoride dimer 0 1Ag 1 169
CD3F methylfluoride-d3 0 1A1 1 324
CH3F Methyl fluoride 0 1A1 1 297
Ne2 Neon dimer 0 1Σg 1 261
Ne2+ Neon dimer cation 1 2ΣU 1 447
NaLi- lithium sodium anion -1 1 250
NaLi lithium sodium 0 1Σ 1 292
NaLi+ lithium sodium cation 1 1 241
NaBe Sodium Beryllium 0 2Σ 1 339
NaO- sodium oxide anion -1 1 224
NaO sodium monoxide 0 2Σ 1 282
NaO+ sodium oxide cation 1 1 232
NaF- sodium fluoride anion -1 2Σ 1 253
NaF sodium fluoride 0 1Σ 1 261
NaF+ sodium fluoride cation 1 2Σ 1 253
Na2- sodium dimer anion -1 2Σu 1 240
Na2 Sodium diatomic 0 1Σg 1 825
Na2+ sodium dimer cation 1 2Σg 1 231
NaOH sodium hydroxide 0 1Σ 1 247
LiMg Lithium magnesium 0 2Σ 1 341
MgO- magnesium oxide anion -1 2Σ 1 243
MgO magnesium oxide 0 1Σ 1 288
MgO+ magnesium oxide cation 1 2Π 1 259
MgF- magnesium fluoride anion -1 1 260
MgF Magnesium monofluoride 0 2Σ 1 272
MgF+ magnesium fluoride cation 1 1 259
NaMg Sodium Magnesium 0 2Σ 1 341
Mg2- magnesium dimer anion -1 1 249
Mg2 Magnesium diatomic 0 1Σg 1 426
Mg2+ magnesium dimer cation 1 1 259
MgOH magnesium hydroxide 0 2A' 1 261
AlN- aluminum mononitride anion -1 2Σ 1 241
AlN Aluminum nitride 0 3Πi 1 379
AlN Aluminum nitride 0 1Σ 1 239
AlN+ aluminum mononitride cation 1 2Π 1 240
AlO- Aluminum monoxide anion -1 1Σ 1 246
AlO Aluminum monoxide 0 2Σ 1 282
AlO+ aluminum monoxide cation 1 1Σ 1 247
AlF- Aluminum monofluoride anion -1 2Π 1 247
AlF Aluminum monofluoride 0 1Σ 1 298
AlF+ Aluminum monofluoride cation 1 2Σ 1 246
Al2- aluminum dimer anion -1 4Σg 1 235
Al2 Aluminum diatomic 0 3Σg 1 286
Al2 Aluminum diatomic 0 1Σg 1 238
Al2 Aluminum diatomic 0 5Σu 1 5
Al2+ aluminum dimer cation 1 2Σg 1 234
Al2H6 dialane 0 1AG 1 335
SiC- silicon monocarbide anion -1 2Σg 1 275
SiC silicon monocarbide 0 3Σ 1 493
SiC silicon monocarbide 0 1Σ 1 446
SiC+ silicon monocarbide cation 1 2Π 1 263
SiN- silicon mononitride anion -1 1 246
SiN Silicon nitride 0 2Σ 1 273
SiN+ silicon mononitride cation 1 1 244
SiO- silicon monoxide anion -1 2Π 1 241
SiO Silicon monoxide 0 1Σ 1 300
SiO+ silicon monoxide cation 1 2Σ 1 243
SiF- silicon monofluoride anion -1 3Σ 1 388
SiF- silicon monofluoride anion -1 1Σ 1 7
SiF silicon monofluoride 0 2Π 1 292
SiF+ silicon monofluoride cation 1 1 246
Si2- silcon dimer anion -1 2Σg 1 247
Si2 Silicon diatomic 0 3Σg 1 334
Si2 Silicon diatomic 0 1Σg 1 245
Si2+ silcon dimer cation 1 2Π 1 246
SiH3F monofluorosilane 0 1A1 1 268
CH2SiH2 silaethylene 0 1A1 1 234
CH3SiH3 methyl silane 0 1A1 1 268
Si2H6 disilane 0 1EU 1 271
CP- carbon monophosphide anion -1 1Σ 1 241
CP Carbon monophosphide 0 2Σ 1 284
CP+ carbon monophosphide cation 1 3Σ 1 226
CP+ carbon monophosphide cation 1 1Σ 1 241
PN- phosphorus nitride anion -1 1 244
PN Phosphorus mononitride 0 1Σ 1 279
PN+ phosphorus nitride cation 1 2Π 1 240
PO- phosphorus monoxide anion -1 1 244
PO Phosphorus monoxide 0 2Π 1 430
PO+ phosphorus monoxide cation 1 1 245
PF- phosphorus monofluoride anion -1 2Π 1 248
PF phosphorus monofluoride 0 3Σ 1 286
PF phosphorus monofluoride 0 1Δ 1 244
PF+ phosphorus monofluoride cation 1 2Π 1 245
SiP- Silicon monophosphide anion -1 1Σ 1 279
SiP Silicon monophosphide 0 2Π 1 278
SiP+ Silicon monophosphide cation 1 3Σ 1 269
SiP+ Silicon monophosphide cation 1 1Σ 1 245
P2- phosphorus dimer anion -1 1 249
P2 Phosphorus diatomic 0 1Σg 1 548
P2+ phosphorus dimer cation 1 1 245
HCP HCP 0 1Σ 1 264
HPO HPO 0 1A' 1 267
HPO+ HPO cation 1 1 244
CH2PH H2CPH 0 1A' 1 495
H3PO Phosphine oxide 0 1A1 1 423
H2POH Phosphinous acid 0 1A1' 1 424
H2POH Phosphinous acid 0 1A1' 2 425
P2H4 H2PPH2 0 1A 1 272
CH3PH2 Methyl phosphine 0 1A' 1 269
BeS- Beryllium monosulfide anion -1 1 233
BeS beryllium sulfide 0 1Σ 1 251
BeS+ Beryllium monosulfide cation 1 1 234
BS- boron monosulfide anion -1 1 242
BS boron sulfide 0 2Σ 1 289
BS+ boron monosulfide cation 1 1 242
CS- carbon monosulfide anion -1 2Π 1 244
CS carbon monosulfide 0 1Σ 1 326
CS+ carbon monosulfide cation 1 2Σ 1 231
NS- nitrogen sulfide anion -1 3Σ 1 385
NS- nitrogen sulfide anion -1 1Σ 1 240
NS Mononitrogen monosulfide 0 2Π 1 281
NS+ nitrogen sulfide cation 1 1Σ 1 247
SO- sulfur monoxide anion -1 2Π 1 246
SO Sulfur monoxide 0 3Σ 1 510
SO Sulfur monoxide 0 1Σ 1 257
SO+ sulfur monoxide cation 1 2Π 1 243
SF- sulfur monofluoride anion -1 1Σ 1 246
SF Monosulfur monofluoride 0 2Π 1 299
SF+ sulfur monofluoride cation 1 3Σ 1 242
SF+ sulfur monofluoride cation 1 1Σ 1 241
MgS- magnesium sulfide anion -1 1 243
MgS magnesium sulfide 0 1Σ 1 247
MgS+ magnesium sulfide cation 1 1 246
AlS- aluminum monosulfide anion -1 1 244
AlS Aluminum sulfide 0 2Σ 1 288
AlS+ aluminum monosulfide cation 1 1 236
SiS- silicon monosulfide anion -1 1 246
SiS silicon monosulfide 0 1Σ 1 294
SiS+ silicon monosulfide cation 1 1 245
PS- phosphorus monosulfide anion -1 3Σ 1 244
PS- phosphorus monosulfide anion -1 1Σ 1 239
PS phosphorus sulfide 0 2Σ 1 276
PS+ phosphorus monosulfide cation 1 1Σ 1 242
S2- sulfur dimer anion -1 2Π 1 241
S2 Sulfur diatomic 0 3Σg 1 346
S2 Sulfur diatomic 0 1Σ 1 242
S2+ sulfur dimer cation 1 2Π 1 311
HBS hydrogen boron sulfide 0 1Σ 1 261
HCS- Thioformyl anion -1 1A' 1 240
HCS- Thioformyl anion -1 3A" 1 18
HCS Thioformyl radical 0 2A' 1 251
HCS+ Thioformyl cation 1 1Σ 1 266
HNS- HNS- -1 2A 1 285
HNS HNS 0 1A' 1 234
HS2 Thiosulfeno radical 0 2A" 1 404
H2CS Thioformaldehyde 0 1A1 1 332
H2S2 HSSH 0 1A 1 334
CH3S thiomethoxy 0 2A' 1 255
CH3SH Methanethiol 0 1A' 1 273
LiCl- lithium chloride anion -1 2Σ 1 250
LiCl lithium chloride 0 1Σ 1 246
LiCl+ lithium chloride cation 1 2Π 1 250
BeCl- beryllium monochloride anion -1 1 240
BeCl beryllium chloride 0 2Σ 1 262
BeCl+ beryllium monochloride cation 1 1 250
BCl- boron monochloride anion -1 1 241
BCl boron monochloride 0 1Σ 1 280
BCl+ boron monochloride cation 1 1 247
CCl- carbon monochloride anion -1 3Σ 1 237
CCl carbon monochloride 0 2Π 1 280
CCl+ carbon monochloride cation 1 1Σ 1 246
NCl- nitrogen monochloride anion -1 2Π 1 278
NCl nitrogen monochloride 0 3Σ 1 348
NCl nitrogen monochloride 0 1Σ 1 242
NCl+ nitrogen monochloride cation 1 2Π 1 281
ClO- chlorine monoxide anion -1 1Σ 1 234
ClO Monochlorine monoxide 0 2Π 1 348
ClO+ chlorine monoxide cation 1 3Σ 1 244
ClO+ chlorine monoxide cation 1 1Σ 1 244
ClF- clorine monofluoride anion -1 2Σ 1 163
ClF Chlorine monofluoride 0 1Σ 1 339
ClF+ clorine monofluoride cation 1 2Π 1 239
NaCl- sodium chloride anion -1 2Σ 1 242
NaCl Sodium Chloride 0 1Σ 1 248
NaCl+ sodium chloride cation 1 1 239
MgCl- magnesium monochloride anion -1 1 249
MgCl magnesium monochloride 0 2Σ 1 256
MgCl+ magnesium monochloride cation 1 1 246
AlCl- aluminum monochloride anion -1 1 238
AlCl Aluminum monochloride 0 1Σ 1 468
AlCl+ aluminum monochloride cation 1 1 239
SiCl- silicon monochloride anion -1 1 248
SiCl Clorosilylidyne 0 2Π 1 289
SiCl+ silicon monochloride cation 1 1 248
PCl- phosphorus monochloride anion -1 2Π 1 252
PCl phosphorus chloride 0 3Σ 1 273
PCl phosphorus chloride 0 1Σ 1 240
PCl+ phosphorus monochloride cation 1 2Π 1 250
SCl- sulfur monochloride anion -1 1Σ 1 250
SCl sulfur monochloride 0 2Π 1 522
SCl+ sulfur monochloride cation 1 3Σg 1 242
SCl+ sulfur monochloride cation 1 1Σ 1 240
Cl2- chlorine diatomic anion -1 2Σu 1 503
Cl2 Chlorine diatomic 0 1Σg 1 940
Cl2+ chlorine diatomic cation 1 2Πg 1 235
HCCl Chloromethylene 0 1A' 1 348
HCCl Chloromethylene 0 3A" 1 375
HCCl Chloromethylene 0 3Σ 2 1
HOCl hypochlorous acid 0 1A' 1 344
DOCl Hypochlorous acid-d 0 1A' 1 267
NH2Cl chloramine 0 1A' 1 196
CH3Cl Methyl chloride 0 1A1 1 340
CD3Cl methyl chloride d3 0 1A1 1 346
SiH3Cl chlorosilane 0 1A1 1 272
LiK Lithium Potassium 0 1Σ 1 206
KF Potassium Fluoride 0 1Σ 1 152
NaK Sodium Potassium 0 1Σ 1 205
KCl Potassium Chloride 0 1Σ 1 152
K2 Potassium dimer 0 1Σg 1 230
CaO Calcium monoxide 0 1Σ 1 183
CaF Calcuium monofluoride 0 2Σ 1 177
CaCl calcium monochloride 0 2Σ 1 203
Ca2 Calcium dimer 0 1ΣG 1 301
CaOH Calcium monohydroxide 0 2Σ+ 1 165
CuO Copper Monoxide 0 2Π 1 164
CuF Copper monofluoride 0 1Σ 1 195
CuCl Copper monochloride 0 1Σ 1 189
Cu2 Copper dimer 0 1Σg 1 115
CuCH3 monomethyl copper 0 1A1 1 152
ZnO zinc monoxide 0 1Σ 1 187
ZnF- Zinc monofluoride anion -1 1Σ 1 14
ZnF Zinc monofluoride 0 2Σ 1 203
ZnF+ Zinc monofluoride cation 1 1Σ 1 23
ZnS Zinc sulfide 0 1Σ+ 1 229
ZnS Zinc sulfide 0 3Π 1 1
ZnCl Zinc monochloride 0 2Σ 1 203
ZnCH2 Zinc methylene 0 3B1 1 198
ZnCH2 Zinc methylene 0 1A1 1 154
ZnCH2 Zinc methylene 0 1A' 2 200
ZnCH3 Zinc monomethyl 0 2A1 1 191
GaN Gallium mononitride 0 3Π 1 364
GaN Gallium mononitride 0 1Σ 1 343
GaO Gallium monoxide 0 2Σ 1 312
GaF Gallium monofluoride 0 1Σ 1 335
GaCl Gallium monochloride 0 1ΣG 1 335
GeC Germanium monocarbide 0 1Σ 1 298
GeO Germanium monoxide 0 1Σ 1 229
GeF Germanium monofluoride 0 2Π 1 330
GeCl Germanium monochloride 0 2Π 1 302
Ge2 Germanium dimer 0 3Σg 1 317
Ge2 Germanium dimer 0 1ΣG 1 156
GeH3CH3 methyl germane 0 1A1 1 255
AsN Arsenic mononitride 0 1Σ 1 338
AsO Arsenic monoxide 0 2Π 1 257
AsF Arsenic monofluoride 0 3Σ 1 251
AsF Arsenic monofluoride 0 1Δ 1 342
AsF Arsenic monofluoride 0 1Σ 1 1
AsP Arsenic monophosphide 0 1Σ 1 333
As2 Arsenic diatomic 0 1Σg 1 232
CSe- Carbon monoselenide anion -1 1 230
CSe Carbon monoselenide 0 1Σ 1 232
CSe+ Carbon monoselenide cation 1 1 205
SeO- selenium monoxide anion -1 2Π 1 234
SeO Selenium monoxide 0 3Σ 1 260
SeO Selenium monoxide 0 1? 1 227
SeO+ selenium monoxide cation 1 2Π 1 225
SeS- selenium monosulfide anion -1 2Π 1 226
SeS Selenium monosulfide 0 3Σ 1 233
SeS+ selenium monosulfide cation 1 2Π 1 219
Se2- selenium dimer anion -1 2Π 1 227
Se2 Selenium diatomic 0 3Σg 1 261
Se2 Selenium diatomic 0 1Σg+ 1 217
Se2+ selenium dimer cation 1 2ΠG 1 224
CH3SeH Methane selenol 0 1A' 1 224
LiBr- lithium bromide cation -1 2Σ 1 224
LiBr Lithium Bromide 0 1Σ 1 255
LiBr+ lithium bromide anion 1 2Π 1 222
BBr Boron monobromide 0 1Σ 1 336
NBr nitrogen monobromide 0 3Σ- 1 363
BrO- Bromine monoxide anion -1 1Σ 1 336
BrO Bromine monoxide 0 2Π 1 261
BrF- bromine fluoride anion -1 1 224
BrF Bromine monofluoride 0 1Σ 1 243
BrF+ bromine fluoride cation 1 1 212
NaBr- sodium bromide anion -1 2Σ 1 217
NaBr Sodium Bromide 0 1Σ 1 259
NaBr+ sodium bromide cation 1 1 210
BrCl- bromine chloride anion -1 1 226
BrCl Bromine monochloride 0 1Σ 1 242
BrCl+ bromine chloride cation 1 1 218
KBr Potassium Bromide 0 1Σ 1 150
Br2- bromine diatomic anion -1 2Σu 1 221
Br2 Bromine diatomic 0 1Σg 1 228
Br2+ bromine diatomic cation 1 2Πg 1 216
CHBr bromomethylene 0 1A' 1 304
CHBr bromomethylene 0 3A" 1 328
HOBr Hypobromous acid 0 1A' 1 415
HOBr+ Hypobromous acid cation 1 2A" 1 365
CH2Cl chloromethyl radical 0 2A' 1 286
CH2Cl chloromethyl radical 0 2B1 2 262
CH2Br bromomethyl radical 0 2A' 1 320
CH3Br methyl bromide 0 1A1 1 232
IF Iodine monofluoride 0 1Σ 1 167
ICl Iodine monochloride 0 1Σ 1 169
IBr Iodine monobromide 0 1Σ 1 169
I2 Iodine diatomic 0 1Σg 1 58
CH3I methyl iodide 0 1A1 1 64
C3 carbon trimer 0 1Σg 1 432
C3 carbon trimer 0 1A1 2 346
C3+ carbon trimer cation 1 1 270
C3+ carbon trimer cation 1 2 3
C3H3- Propargyl anion -1 1A' 1 259
C3H3- Propargyl anion -1 1A1 2 3
C3H3 Propargyl radical 0 2B1 1 279
C3H3+ Propargyl cation 1 1 291
C3H3+ cyclopropenyl cation 1 1A1 1 273
CH3CCH propyne 0 1A' 1 277
CH2CCH2 allene 0 1A1 1 303
C3H4 cyclopropene 0 1A1 1 289
C3H5 Allyl radical 0 2A2 1 785
C3H5+ Allyl cation 1 1 289
CH3CHCH 1-propenyl radical 0 2A' 1 362
C3H6 Cyclopropane 0 1A1' 1 761
CH2CHCH3 Propene 0 1A' 1 762
C3H7 Isopropyl radical 0 2A' 1 277
C3H7 n-Propyl radical 0 2A" 1 291
C3H8 Propane 0 1A1 1 281
NCN NCN 0 3Σg 1 393
NCN NCN 0 1Σg 1 364
CN2 3H-Diazirin-3-ylidene 0 1A1 1 364
N3- azide anion -1 1 204
N3 azide radical 0 2Πg 1 263
HN3 hydrogen azide 0 1A' 1 297
HNCNH diiminomethane 0 1A 1 214
CH2NN diazirine 0 1A1 1 215
CH2NN diazomethane 0 1A1 1 254
NH2CN cyanamide 0 1A' 1 200
NH2CN cyanamide 0 1A1 2 55
CH3CN- acetonitrile anion -1 2E 1 275
CH3CN- acetonitrile anion -1 2A' 2 9
CH3CN Acetonitrile 0 1A1 1 279
CH3CN+ Acetonitrile cation 1 2E 1 183
CH3CN+ Acetonitrile cation 1 2A" 2 281
CH3NC methyl isocyanide 0 1A1 1 264
CH3CHN methylmethaniminyl radical 0 2A' 1 362
NHCHNH2 aminomethanimine 0 1A 1 280
C2H5N Aziridine 0 1A' 1 275
CH2CHNH2 aminoethene 0 1A 1 212
CH2NCH3 N-methylmethanimine 0 1A' 1 227
CH3CHNH ethanimine 0 1A' 1 218
NH2CH2NH2 diaminomethane 0 1A1 1 325
CH3CH2NH2 Ethylamine 0 1A' 1 296
CH3NHCH3 Dimethylamine 0 1A' 1 275
Li2O dilithium oxide 0 1Σg 1 259
Li2O+ dilithium oxide cation 1 2Π 1 357
CCO Dicarbon monoxide 0 3Σ 1 21
CCO Dicarbon monoxide 0 1Π 1 14
BO2- Boron dioxide anion -1 1Σg 1 266
BO2 Boron dioxide 0 2A' 1 273
BO2+ Boron dioxide cation 1 3Σg 1 263
BO2+ Boron dioxide cation 1 1ΠG 1 10
NCO- cyanate -1 1Σ 1 228
NCO isocyanato radical 0 2Π 1 261
CNO- fulminate -1 1Σ 1 214
CO2- Carbon dioxide anion -1 2A1 1 294
CO2- Carbon dioxide anion -1 2Πu 2 9
CO2 Carbon dioxide 0 1Σg 1 834
CO2+ Carbon dioxide cation 1 1 292
CO2+ Carbon dioxide cation 1 2 364
N2O- Nitrous oxide anion -1 1 19
N2O Nitrous oxide 0 1Σ 1 321
N2O+ Nitrous oxide cation 1 1 290
NO2- Nitrogen dioxide anion -1 1 290
NO2 Nitrogen dioxide 0 2A1 1 293
NO2+ Nitrogen dioxide cation 1 1 291
O3- Ozone anion -1 1 285
O3- Ozone anion -1 2 3
O3 Ozone 0 1A1 1 329
O3+ Ozone cation 1 1 272
HCCO ketenyl radical 0 2Π 1 70
HCCO ketenyl radical 0 2A" 2 182
HNCO Isocyanic acid 0 1A' 1 297
HOCN cyanic acid 0 1A' 1 261
HCNO fulminic acid 0 1Σ 1 256
HOCO Hydrocarboxyl radical 0 1A' 1 220
HOCO Hydrocarboxyl radical 0 1A' 2 203
HOCO+ Hydrocarboxyl cation 1 1 291
HCOO formate neutral radical 0 2A' 1 380
HCO2- formate anion -1 1 214
HNO2 Nitrous acid 0 1A' 1 296
HNO2+ nitrous acid cation 1 1 270
C2H2O Oxirene 0 1A1 1 184
CH2CO Ketene 0 1A1 1 280
CH2CO+ Ketene cation 1 2B1 1 286
HCCOH ethynol 0 1A' 1 265
HCOOH Formic acid 0 1A' 1 319
CH2O2 Dioxirane 0 1A1 1 248
H2O3 Hydrogen trioxide 0 1A 1 337
CH3CO- Acetyl anion -1 1A' 1 21
CH3CO Acetyl radical 0 2A' 1 312
CH3CO+ acetyl cation 1 1 245
CH2CHO Vinyloxy radical 0 2A" 1 248
CHONH2 formamide 0 1A' 1 232
CHONH2 formamide 0 1A 2 47
HOCHNH hydroxymethylimine 0 1A' 1 1
HOCHNH hydroxymethylimine 0 1A' 2 344
CH3OO- methylperoxy anion -1 1A' 1 230
CH3OO methylperoxy radical 0 2A" 1 264
CH3OO+ methylperoxy cation 1 1A' 1 261
CH2OOH CH2OOH 0 2A 1 256
CH3CHO Acetaldehyde 0 1A' 1 282
C2H4O Ethylene oxide 0 1A1 1 293
CH2CHOH ethenol 0 1A' 1 263
H2CONH2+ protonated formamide 1 1A' 1 341
H2OH2CO water formaldehyde dimer 0 1A 1 191
CH2(OH)2 methanediol 0 1A 1 325
CH3OOH Methyl peroxide 0 1A 1 223
CH3CH2O Ethoxy radical 0 2A' 1 301
CH2CH2OH 2-hydroxy ethyl radical 0 2A' 1 310
CH2CH2OH 2-hydroxy ethyl radical 0 2A 2 288
CH3OCH2 methoxymethyl radical 0 2A 1 281
CH3CH2OH Ethanol 0 1A' 1 289
CH3OCH3 Dimethyl ether 0 1A1 1 287
H2OCH3OH water methanol dimer 0 1A 1 193
CH3OHH2O methanol water dimer 0 1A' 1 177
FCN Cyanogen fluoride 0 1Σ 1 247
BeF2 Beryllium fluoride 0 1Σg 1 338
CF2- Difluoromethylene anion -1 1 288
CF2 Difluoromethylene 0 1A1 1 310
CF2 Difluoromethylene 0 3B1 1 293
CF2+ Difluoromethylene cation 1 1 292
FNO Nitrosyl fluoride 0 1A' 1 303
NF2 Difluoroamino radical 0 2B1 1 291
NF2+ Difluoroamino cation 1 1 292
FO2 Dioxygen monofluoride 0 2A" 1 240
F2O Difluorine monoxide 0 1A1 1 287
F3- trifluoride anion -1 1Σg 1 331
F3- trifluoride anion -1 1Σ 2 53
HCCF Fluoroacetylene 0 1Σ 1 271
HCCF+ fluoroacetylene cation 1 1 250
HFCO formyl fluoride 0 1A' 1 244
BHF2 Difluoroborane 0 1A1 1 281
CHF2 difluoromethyl radical 0 2A 1 342
CH2F2 Methane, difluoro- 0 1A1 1 288
CH2CHF Ethene, fluoro- 0 1A' 1 280
CH2CHF+ fluoroethene cation 1 2A" 1 19
C2H5F fluoroethane 0 1A' 1 263
Na2O disodium monoxide 0 1Σg 1 201
Na2O disodium monoxide 0 1A1 2 191
NaOCH3 Sodium methoxide 0 1A1 1 328
MgF2 Magnesium fluoride 0 1Σg 1 346
Mg(OH)2 Magnesium dihydroxide 0 1Ag 1 1
Mg(OH)2 Magnesium dihydroxide 0 1A 2 311
Mg(OH)2 Magnesium dihydroxide 0 1Σg 3 300
SiO2 silicon dioxide 0 1Σg 1 260
SiF2 Silicon difluoride 0 1A1 1 295
SiF2 Silicon difluoride 0 3B1 1 325
SiH2(CH3)2 dimethylsilane 0 1A1 1 234
PO2- Phosphorus dioxide anion -1 1 214
PO2 Phosphorus dioxide 0 2A1 1 301
PO2+ Phosphorus dioxide cation 1 1 275
PPO PPO 0 1Σ 1 328
OCS Carbonyl sulfide 0 1Σ 1 277
OCS+ Carbonyl sulfide cation 1 1 271
NNS Nitrogen sulfide 0 1Σ 1 397
SCN- thiocyanide anion -1 1Σ 1 194
SCN thiocyanato radical 0 2Π 1 252
SO2- Sulfur dioxide anion -1 2B1 1 271
SO2 Sulfur dioxide 0 1A1 1 777
SO2+ Sulfur dioxide cation 1 1 268
SF2- sulfur difluoride anion -1 2A' 1 366
SF2- sulfur difluoride anion -1 2Π 2 371
SF2 sulfur difluoride 0 1A1 1 225
SF2+ sulfur difluoride cation 1 1 275
CS2- Carbon disulfide anion -1 2A1 1 373
CS2 Carbon disulfide 0 1Σg 1 301
CS2+ Carbon disulfide cation 1 1Σg 1 243
SSO Disulfur monoxide 0 1A' 1 264
S3- Sulfur trimer anion -1 2B1 1 323
S3 Sulfur trimer 0 1A1 1 253
HSSSH trisulfane 0 1A 1 345
HSSSH trisulfane 0 1A1 2 7
C2H4S Thiirane 0 1A1 1 259
CH3CHS Thioacetaldehyde 0 1A' 1 250
CH3CH2SH ethanethiol 0 1A' 1 257
CH3SCH3 Dimethyl sulfide 0 1A1 1 261
ClCN chlorocyanogen 0 1Σ 1 273
ClNO Nitrosyl chloride 0 1A' 1 263
OClO- Chlorine dioxide anion -1 1 17
OClO Chlorine dioxide 0 2B1 1 270
OClO+ Chlorine dioxide cation 1 1 270
ClOO chloroperoxy radical 0 2A" 1 254
ClOO+ chloroperoxy cation 1 1A' 1 260
BeCl2 Beryllium chloride 0 1Σg 1 338
CCl2- dichloromethylene anion -1 1 273
CCl2 dichloromethylene 0 1A1 1 292
CCl2+ dichloromethylene cation 1 1 268
Cl2O Dichlorine monoxide 0 1A1 1 265
MgCl2 Magnesium dichloride 0 1Σg 1 222
SiCl2 Dichlorosilylene 0 1A1 1 263
ClS2 Sulfur chloride 0 2A" 1 260
SCl2 Sulfur dichloride 0 1A1 1 452
Cl3- trichloride anion -1 1Σg 1 330
HCCCl Chloroacetylene 0 1Σ 1 1
COHCl Formyl chloride 0 1A' 1 271
HOClO Chlorous acid 0 1A 1 238
HOClO Chlorous acid 0 1A' 2 30
BHCl2 Borane, dichloro- 0 1A1 1 261
CH2FCl fluorochloromethane 0 1A' 1 244
CH2Cl2 Methylene chloride 0 1A1 1 262
SiH2Cl2 dichlorosilane 0 1A1 1 248
CH2CHCl Ethene, chloro- 0 1A' 1 262
CH3OCl methyl hypochlorite 0 1A' 1 250
CH3CH2Cl Ethyl chloride 0 1A' 1 256
CaF2 Calcium difluoride 0 1Σg 1 178
CaCl2 Calcium Chloride 0 1Σg 1 277
TiO2 Titanium dioxide 0 1A1 1 58
ZnCN Zinc monocyanide 0 2Σ 1 190
ZnCN Zinc monocyanide 0 2 15
ZnF2 Zinc difluoride 0 1ΣG 1 196
ZnF2 Zinc difluoride 0 1A1 2 7
ZnCl2 Zinc dichloride 0 1ΣG 1 151
ZnCl2 Zinc dichloride 0 1A1 2 10
Zn(CH3)2 dimethyl zinc 0 1A1' 1 153
Zn(CH3)2 dimethyl zinc 0 1A1G 2 24
Zn(CH3)2 dimethyl zinc 0 1A1 3 8
GeO2 Germanium dioxide 0 1Σg 1 228
GeF2 Germanium difluoride 0 1A1 1 336
GeS2 Germanium disulfide 0 1ΣG 1 336
GeCl2 Germanium dichloride 0 1A1 1 249
AsO2 Aresenic dioxide 0 2A1 1 349
OCSe Carbonyl selenide 0 1Σ 1 220
SeO2 Selenium dioxide 0 1A1 1 216
BrCN Cyanogen bromide 0 1Σ 1 229
BrNO Nitrosyl bromide 0 1A' 1 245
OBrO OBrO 0 2B1 1 258
BrOCl BrOCl 0 1A' 1 244
BrOBr Bromine oxide 0 1A1 1 239
COHBr COHBr 0 1A' 1 272
CH2ClBr Methane, bromochloro- 0 1A' 1 229
CH2Br2 dibromomethane 0 1A1 1 237
C2H3Br vinyl bromide 0 1A' 1 225
C2H5Br Ethyl bromide 0 1A' 1 197
KrF2 Krypton difluoride 0 1ΣG 1 334
C4 Carbon tetramer 0 3Σg 1 278
C4+ Carbon tetramer cation 1 1 248
C4H2 Diacetylene 0 1Σg 1 258
C4H2+ diacetlyene cation 1 2ΠG 1 275
C2H3CCH 1-Buten-3-yne 0 1A' 1 254
C4H4 cyclobutadiene 0 1Ag 1 325
C4H4 cyclobutadiene 0 1AG1 2 11
H2CCCCH2 Butatriene 0 1Ag 1 258
CH2CHCHCH2 1,3-Butadiene 0 1Ag 1 255
CHCCH2CH3 1-Butyne 0 1A' 1 255
CH3CCCH3 2-Butyne 0 1A1' 1 257
CH2CCHCH3 1,2-Butadiene 0 1A' 1 256
C4H6 Cyclobutene 0 1A1 1 259
C4H6 1-Methylcyclopropene 0 1A 1 252
C4H6 Methylenecyclopropane 0 1A1 1 258
C4H6 Bicyclo[1.1.0]butane 0 1A1 1 241
CH3CHCHCH2 methylallyl radical 0 2A" 1 373
CH2CHCH2CH3 1-Butene 0 1A 1 240
CH2C(CH3)CH3 1-Propene, 2-methyl- 0 1A1 1 253
CH3CHCHCH3 2-Butene, (Z)- 0 1A1 1 273
CH3CHCHCH3 2-Butene, (E)- 0 1Ag 1 277
C4H8 cyclobutane 0 1A1 1 255
C(CH3)3 Tert-butyl radical 0 2A" 1 251
CH3CHCH2CH3 2-Butyl radical 0 1A 1 240
CH2CH(CH3)2 Isobutyl radical 0 2A' 1 252
CH3CH(CH3)CH3 Isobutane 0 1A1 1 243
CH3CH2CH2CH3 Butane 0 1Ag 1 242
CH3CH2CH2CH3 Butane 0 1A 2 222
C2N2 Cyanogen 0 1Σg 1 262
C2N2+ Cyanogen cation 1 1 267
HCCCN Cyanoacetylene 0 1Σ 1 229
HCCCN+ Cyanoacetylene cation 1 1 269
C3H3N acrylonitrile 0 1A' 1 252
C3H3N+ acrylonitrile cation 1 2A" 1 387
C2H5CN ethyl cyanide 0 1A' 1 22
CH5N3 Guanidine 0 1A 1 296
CH3NNCH3 DimethylDiazineZ 0 1A1 1 355
CH3NNCH3 DimethylDiazineZ 0 1A 2 1
CH3NNCH3 DimethylDiazineE 0 1AG 1 1
CH6N3+ guanidinium 1 1A1' 1 297
CH6N3+ guanidinium 1 1A1 2 300
C3H7N Cyclopropylamine 0 1A' 1 248
C2H8N2 Ethylenediamine 0 1Ag 1 265
CH3NHNHCH3 dimethyl hydrazine 0 1A 1 227
CH3CH(NH2)CH3 2-Propanamine 0 1A' 1 243
N(CH3)3 Trimethylamine 0 1A1 1 251
NH2CH2CH2CH3 1-Propanamine 0 1A' 1 240
B2O2 Diboron dioxide 0 1Σg 1 254
CO3-2 carbonate -2 1 209
ONNO NO dimer 0 1Ag 1 114
ONNO NO dimer 0 1A1 2 3
ONNO NO dimer 0 1A 3 4
NO3- nitrate anion -1 1 34
NO3 Nitrogen trioxide 0 2A1' 1 134
NO3 Nitrogen trioxide 0 2B2 2 30
NO3 Nitrogen trioxide 0 2B2 3 88
NO3+ nitrogen trioxide cation 1 1A1 1 379
NO3+ nitrogen trioxide cation 1 1A1' 2 255
HCO3- bicarbonate anion -1 1A' 1 21
HNO3 Nitric acid 0 1A' 1 257
C2H2O2 Ethanedial 0 1Ag 1 257
C2H2O2+ Ethanedial cation 1 1 15
H2CO3 Carbonic acid 0 1A1 1 258
H2NO3+ Nitric Acid, Protonated 1 1A1 1 300
CH3COO- acetate anion -1 1 208
CH3COO- acetate anion -1 2 3
CH3NO2 Methane, nitro- 0 1A' 1 252
CH3ONO Methyl nitrite 0 1A' 1 261
H3BO3 Boric acid 0 1A' 1 223
H3CO3+ carbonic acid, protonated 1 1A' 1 300
CH2CHCHO Acrolein 0 1A' 1 253
C3H4O 2-Propyn-1-ol 0 1A' 1 91
C3H4O Cyclopropanone 0 1A1 1 253
C3H4O Methylketene 0 1A' 1 96
C3H4O allenol 0 1A' 1 243
NH2CONH2 Urea 0 1A 1 416
NH2CONH2 Urea 0 1A' 2 330
NH2CONH2+ Urea cation 1 1 22
CH3COOH Acetic acid 0 1A' 1 254
CH3OCHO methyl formate 0 1A' 1 251
CHOCH2OH hydroxy acetaldehyde 0 1A' 1 249
C2H4O2 1,3-dioxetane 0 1Ag 1 220
HCOOHH2O Formic acid water dimer 0 1A 1 184
H2OHCOOH Water formic acid dimer 1 0 1A 1 177
H2OHCOOH Water formic acid dimer 2 0 1A 1 186
HOCH2OOH hydroxy methyl peroxide 0 1A 1 12
CH3CONH2 Acetamide 0 1A' 1 253
CH3CHNOH Acetaldoxime 0 1A' 1 272
C2H5OO ethylperoxy radical 0 2A' 1 250
CH3COCH3- acetone anion -1 2A' 1 343
CH3COCH3 Acetone 0 1A1 1 264
CH3COCH3 Acetone 0 3A" 1 18
C3H6O Propylene oxide 0 1A 1 245
C3H6O 2-Propen-1-ol 0 1A 1 248
C3H6O 2-Propen-1-ol 0 1A' 2 8
CH3CH2CHO Propanal 0 1A' 1 269
C3H6O Oxetane 0 1A1 1 192
C2H6O2 1,2-Ethanediol 0 1Ag 1 248
CH3OOCH3 dimethylperoxide 0 1Ag 1 224
CH3OOCH3 dimethylperoxide 0 1A 2 53
HOCH2CH2NH2 monoethanolamine 0 1A' 1 1
HOCH2CH2NH2 monoethanolamine 0 1A 2 1
HOCH2CH2NH2 monoethanolamine 0 1A 3 1
CH3CHOHCH3 Isopropyl alcohol 0 1A 1 245
C3H7OH 1-Propanol 0 1A' 1 224
CH3OC2H5 Ethane, methoxy- 0 1A' 1 216
H2OCH3OCH3 water dimethylether dimer 0 1A 1 162
C2F2 difluoroacetylene 0 1Σg 1 265
CF2O Carbonic difluoride 0 1A1 1 268
BF3- Borane, trifluoro- anion -1 2A1 1 243
BF3- Borane, trifluoro- anion -1 2A1 2 271
BF3 Borane, trifluoro- 0 1A' 1 863
BF3+ boron trifluoride cation 1 2A2' 1 257
BF3+ boron trifluoride cation 1 2B2 2 7
N2F2 Dinitrogen difluoride, (E)- 0 1Ag 1 259
N2F2 (Z)-Difluorodiazene 0 1A1 1 257
CF3- Trifluoromethyl anion -1 1A1 1 267
CF3 Trifluoromethyl radical 0 2A1 1 270
CF3+ Trifluoromethyl cation 1 1 282
FOOF Perfluoroperoxide 0 1A 1 290
NF3- Nitrogen trifluoride anion -1 2A1 1 289
NF3- Nitrogen trifluoride anion -1 2A 2 263
NF3 Nitrogen trifluoride 0 1A1 1 271
NF3+ Nitrogen trifluoride cation 1 2A1 1 274
CHF3 Methane, trifluoro- 0 1A1 1 259
CH2CF2 Ethene, 1,1-difluoro- 0 1A1 1 261
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 0 1A1 1 238
C2H2F2 Ethene, 1,2-difluoro-, (E)- 0 1Ag 1 235
CH3COF Acetyl fluoride 0 1A' 1 256
CH3CHF2 Ethane, 1,1-difluoro- 0 1A' 1 255
C2H4F2 1,2-difluoroethane 0 1Ag 1 179
C2H4F2 1,2-difluoroethane 0 1A 2 179
AlF3 Aluminum trifluoride 0 1A1' 1 890
Al(CH3)3 trimethyl aluminum 0 1A' 1 184
SiH(CH3)3 trimethylsilane 0 1 25
PF3 Phosphorus trifluoride 0 1A1 1 245
P4 Phosphorus tetramer 0 1A1 1 253
SO3- Sulfur trioxide anion -1 2A1 1 268
SO3- Sulfur trioxide anion -1 2A2" 2 267
SO3 Sulfur trioxide 0 1A1' 1 244
SO3+ Sulfur trioxide cation 1 2A2' 1 267
F2SO Thionyl Fluoride 0 1A' 1 386
SF3 Sulfur trifluoride 0 2A' 1 432
SF3 Sulfur trifluoride 0 2B1 2 1
FSSF Difluorodisulfane 0 1A 1 274
S2F2 Thio-thionyl fluoride 0 1A' 1 274
HSO3 HOSO2 0 2A 1 258
NH2CSNH2 Thiourea 0 1A 1 235
C3H6S Thietane 0 1A' 1 239
C3H6S Thiirane, methyl- 0 1A 1 221
CH3CSCH3 Thioacetone 0 1A1 1 322
CH3SOCH3 Dimethyl sulfoxide 0 1A' 1 229
CH2SHCH2SH 1,2-Ethanedithiol 0 1Ag 1 230
CH3SSCH3 Disulfide, dimethyl 0 1A 1 259
CH3CHSHCH3 2-Propanethiol 0 1A' 1 224
C3H7SH 1-Propanethiol 0 1A' 1 222
CH3SCH2CH3 Ethane, (methylthio)- 0 1A' 1 210
COFCl Carbonic chloride fluoride 0 1A' 1 271
ClNO2 Nitryl chloride 0 1A1 1 241
ClO3- chlorate anion -1 1 205
ClF3 Chlorine trifluoride 0 1A1 1 254
ClF3 Chlorine trifluoride 0 1A1' 2 3
C2Cl2 dichloroacetylene 0 1Σg 1 234
C2Cl2+ dichloroacetylene cation 1 1 268
CCl2O Phosgene 0 1A1 1 244
AlF2Cl Aluminum chloride difluoride 0 1A1 1 237
ClOOCl Dichlorine dioxide 0 1A 1 41
Na2Cl2 Disodium dichloride 0 1Ag 1 204
Cl2CS Thiophosgene 0 1A1 1 361
BCl3 Borane, trichloro- 0 1A1' 1 259
AlFCl2 Aluminum dichloride fluoride 0 1A1 1 240
CCl3- Trichloromethyl anion -1 1 259
CCl3 Trichloromethyl radical 0 2A1 1 218
CCl3+ Trichloromethyl cation 1 1 269
SOCl2 thionyl chloride 0 1A' 1 253
NCl3 nitrogen trichloride 0 1A1 1 232
AlCl3 Aluminum trichloride 0 1A1' 1 243
SiCl3 trichlorosilyl radical 0 2A1 1 218
SiCl3+ trichlorosilyl cation 1 1A1' 1 241
PCl3 Phosphorus trichloride 0 1A1 1 246
S2Cl2 Disulfur dichloride 0 1A 1 223
CHF2Cl difluorochloromethane 0 1A' 1 240
HClO3 Chloric Acid 0 1A' 1 256
HClO3 Chloric Acid 0 1A 2 205
CHFCl2 fluorodichloromethane 0 1A' 1 240
CHCl3 Chloroform 0 1A1 1 238
CDCl3 trichloromethane-d 0 1A1 1 325
SiHCl3 Trichlorosilane 0 1A1 1 238
CH2CCl2 Ethene, 1,1-dichloro- 0 1A1 1 240
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 0 1A1 1 240
CHClCHCl Ethene, 1,2-dichloro-, (E)- 0 1Ag 1 239
CH3COCl Acetyl Chloride 0 1A' 1 239
CH2ClCHO chloroacetaldehyde 0 1A' 1 250
CH2ClCHO chloroacetaldehyde 0 1A 2 1
CH3CHFCl Ethane, 1-chloro-1-fluoro- 0 1A 1 227
CH3CHCl2 Ethane, 1,1-dichloro- 0 1A' 1 232
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1Ag 1 231
C3H5Cl 1-Propene, 3-chloro- 0 1A 1 227
C3H5Cl 1-chloro-1-propene(Z) 0 1A' 1 231
C3H5Cl 1-chloro-1-propene(E) 0 1A' 1 232
CH3CHClCH3 Propane, 2-chloro- 0 1A' 1 370
CH2ClCH2CH3 Propane, 1-chloro- 0 1A' 1 211
CH2ClCH2CH3 Propane, 1-chloro- 0 1A 2 201
GaF3 Gallium trifluoride 0 1A1' 1 319
GaCl3 Gallium trichloride 0 1A1' 1 329
AsF3 Arsenic trifluoride 0 1A1 1 226
As4 Arsenic tetramer 0 1A1 1 323
As(CH3)3 trimethyl arsine 0 1A1 1 183
SeO3 selenium trioxide 0 1A1' 1 316
SeO3 selenium trioxide 0 1A1 2 3
SeOCl2 selenium oxychloride 0 1A' 1 202
BrONO Bromine nitrite 0 1A' 1 248
BrONO Bromine nitrite 0 1A' 2 10
BrF3 Bromine trifluoride 0 1A1 1 229
COBr2 Carbonic dibromide 0 1A1 1 261
BBr3 Boron tribromide 0 1A1' 1 320
PBr3 Phosphorus tribromide 0 1A1 1 326
CHBrF2 Methane, bromodifluoro- 0 1A' 1 242
CHBrCl2 Methane, bromodichloro- 0 1A' 1 262
CHClBr2 Methane, dibromochloro- 0 1A' 1 262
CHBr3 bromoform 0 1A1 1 227
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1Ag 1 236
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1A 2 1
CH3CHBrCH3 i-propyl bromide 0 1A' 1 243
CH3CH2CH2Br n-propyl bromide 0 1A' 1 243
C5H5 cyclopentadienyl radical 0 2B1 1 19
C5H5- cylopentadienyl anion -1 1 226
C5H6 1-Buten-3-yne, 2-methyl- 0 1A' 1 212
C5H6 1,3-Cyclopentadiene 0 1A1 1 244
C5H6 3-Penten-1-yne, (Z)- 0 1A' 1 217
C5H6 3-Penten-1-yne, (E)- 0 1A' 1 213
C5H6 Bicyclo[2.1.0]pent-2-ene 0 1A' 1 233
C5H6 Cyclopropylacetylene 0 1A' 1 227
C5H7 cyclopentenyl radical 0 2A2 1 263
C5H7 1,3-pentadienyl radical 0 2B1 1 21
C5H8 1,3-Butadiene, 2-methyl- 0 1A' 1 203
C5H8 Cyclopentene 0 1A' 1 239
C5H8 1,4-Pentadiene 0 1A 1 242
C5H8 1,2-Pentadiene 0 1A' 1 208
C5H8 2,3-Pentadiene 0 1A 1 205
C5H8 1,2-Butadiene, 3-methyl- 0 1A1 1 212
C5H8 1-pentyne 0 1A' 1 260
C5H8 Ethenylcyclopropane 0 1A 1 29
C5H8 Cyclobutane, methylene- 0 1A' 1 232
C5H8 1,3-Pentadiene, (Z)- 0 1A' 1 297
C5H8 1,3-Pentadiene, (E)- 0 1A' 1 217
C5H8 Spiropentane 0 1A1 1 218
C5H8 Bicyclo[2.1.0]pentane 0 1A' 1 242
CH2CHCH2CH2CH3 1-pentene 0 1A 1 196
CH2CHCH2CH2CH3 1-pentene 0 1A 2 210
C5H10 Cyclopentane 0 1A 1 195
C5H10 2-Butene, 2-methyl- 0 1A' 1 219
C5H10 1-Butene, 2-methyl- 0 1 208
C5H10 2-Pentene, (Z)- 0 1A 1 209
C5H10 2-Pentene, (E)- 0 1A' 1 207
C5H10 Cyclopropane, 1,1-dimethyl- 0 1A1 1 230
C5H11 2-Methylbut-2-yl radical 0 1A 1 212
C5H12 Butane, 2-methyl- 0 1A 1 217
C5H12 Pentane 0 1A1 1 223
C5H12 Propane, 2,2-dimethyl- 0 1A1 1 212
C3H2N2 Malononitrile 0 1A1 1 254
CH2N4 1H-Tetrazole 0 1A' 1 220
C3H3N2- imidizolyl anion -1 1A1 1 378
C3H3N2 imidazolyl radical 0 2B1 1 397
C2H3N3 1H-1,2,4-Triazole 0 1A' 1 226
C4H4N- pyrrolide anion -1 1A1 1 378
C4H4N pyrrolide radical 0 2A2 1 402
C3H4N2 1H-Pyrazole 0 1A' 1 218
C3H4N2 1H-Imidazole 0 1A' 1 218
C3H4N2 4H-Imidazole 0 1A' 1 226
C3H4N2 2H-Imidazole 0 1A1 1 10
C4H5N Pyrrole 0 1A1 1 230
C4H5N (E)-2-Butenenitrile 0 1A' 1 217
C4H5N (Z)-2-Butenenitrile 0 1A' 1 226
C4H5N Cyclopropanecarbonitrile 0 1A' 1 226
C4H5N 3H-pyrrole 0 1A' 1 7
C4H5N 2H-pyrrole 0 1A' 1 7
C3H6N2 3-Aminopropionitrile 0 1A' 1 215
CH3CH(CH3)CN Propanenitrile, 2-methyl- 0 1A' 1 214
CH3CH2CH2CN Butanenitrile 0 1A' 1 223
C4H9N Pyrrolidine 0 1A' 1 241
C4H9N Cyclobutylamine 0 1A' 1 213
C3H10N2 1,2-Diaminopropane 0 1A 1 211
C(CH3)3NH2 2-Propanamine, 2-methyl- 0 1A 1 207
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 0 1A 1 206
C(NH2)H2CH2CH2CH3 1-Butanamine 0 1A' 1 221
CH3C(NH2)HCH2CH3 2-Butanamine 0 1A 1 212
NC4H12+ tetramethyl ammonium cation 1 1A1 1 326
C3O2 Carbon suboxide 0 1ΣG 1 216
C3O2 Carbon suboxide 0 1A1 2 24
C3O2+ Carbon suboxide cation 1 1 284
N2O3 Dinitrogen trioxide 0 1A' 1 248
ONONO Nitrosyl nitrite 0 1A1 1 348
HOONO2 peroxy nitric acid 0 1A 1 329
C3H2O2 Propiolic acid 0 1A' 1 333
CHOCOOH oxo acetic acid 0 1A' 1 256
C3H3NO Isoxazole 0 1A' 1 229
C3H3NO Oxazole 0 1A' 1 233
CH3C(O)OO acetyl peroxy radical 0 1A' 1 12
CH3NO3 Methyl nitrate 0 1A' 1 225
C4H4O Furan 0 1A1 1 229
C3H4O2 β–Propiolactone 0 1A' 1 234
C3H4O2 Methyl glyoxal 0 1A' 1 312
C3H4O2 2-Propenoic acid 0 1A' 1 220
C3H4O2 propanedial 0 1A 1 200
C3H4O2 propenalol 0 1A' 1 201
HOCHCCHOH allenediol 0 1A 1 310
HOCH2COOH Hydroxyacetic acid 0 1A 1 243
HOCH2COOH Hydroxyacetic acid 0 1A 2 5
C2H4O3 trioxolane124 0 1A 1 184
C2H4O3 1,2,3-trioxolane 0 1A' 1 336
CH2CHCONH2 Acrylamide 0 1A 1 213
CH3OCH2CN Methoxyacetonitrile 0 1A' 1 91
CH3OCH2CN Methoxyacetonitrile 0 1A 2 166
H2NCH2COOH Glycine 0 1A' 1 225
CH2CHOCHCH2 Vinyl ether 0 1A1 1 218
CH2CHOCHCH2 Vinyl ether 0 1A 2 295
C4H6O Cyclobutanone 0 1A1 1 237
C4H6O Furan, 2,3-dihydro- 0 1A 1 210
C4H6O Furan, 2,5-dihydro- 0 1A1 1 198
CHOCHCHCH3 2-Butenal 0 1A' 1 225
C4H6O cis-2-butenal 0 1A 1 207
CH3CH2COOH Propanoic Acid 0 1A' 1 331
CH3COOCH3 methyl acetate 0 1A' 1 258
HCOOC2H5 Ethyl formate 0 1A' 1 239
C2H6N2O Urea, methyl- 0 1A 1 208
C3H6O2 1,3-Dioxolane 0 1A 1 106
C3H6O2 1,3-Dioxolane 0 1A' 2 2
C3H6O2 1,3-Dioxolane 0 1A 3 129
C3H7NO dimethylformamide 0 1A' 1 222
C3H7NO dimethylformamide 0 1A 2 16
C3H7NO dimethylformamide 0 1A' 3 9
C3H7NO Propanamide 0 1A' 1 211
CHOCH(CH3)CH3 Propanal, 2-methyl- 0 1A' 1 211
CH3COCH2CH3 2-Butanone 0 1A' 1 64
CH3COCH2CH3 2-Butanone 0 1A 2 160
C2H3OC2H5 Ethene, ethoxy- 0 1A 1 208
C4H8O Furan, tetrahydro- 0 1A 1 243
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 0 1A 1 210
CHOCH2CH2CH3 Butanal 0 1A' 1 214
C4H8O Cyclobutanol 0 1A' 1 241
C3H8O2 Propylene glycol 0 1A 1 207
C3H8O2 Methane, dimethoxy- 0 1A 1 135
C3H8O2 Methane, dimethoxy- 0 1A1 2 115
C3H8O2 1,3-Propanediol 0 1A1 1 211
C3H8O2 1,3-Propanediol 0 1A 2 18
C3H8O2 Hydroperoxide, 1-methylethyl 0 1A 1 211
C4H10O Ethoxy ethane 0 1A1 1 210
C4H10O 1-Butanol 0 1A' 1 339
C4H10O Ethanol, 1,1-dimethyl- 0 1A' 1 61
C4H10O Ethanol, 1,1-dimethyl- 0 1A 2 165
C4H10O 1-Propanol, 2-methyl- 0 1A 1 219
C4H10O Methyl propyl ether 0 1A 1 209
C4H10O Propane, 2-methoxy- 0 1A' 1 207
C4H10O 2-Butanol, (.+/-.)- 0 1A 1 209
FNO3 Fluorine nitrate 0 1A' 1 227
BF4- tetrafluoroboron anion -1 1 213
CF4 Carbon tetrafluoride 0 1A1 1 233
F3NO Nitrogen trifluoride oxide 0 1A1 1 225
C2HF3 Trifluoroethylene 0 1A' 1 231
C2HF3+ Trifluoroethylene cation 1 2A" 1 259
CF3OH trifluoromethanol 0 1A' 1 326
CH3CF3 Ethane, 1,1,1-trifluoro- 0 1A1 1 229
SiF4 Silicon tetrafluoride 0 1A1 1 219
SiH3CCl3 (trichloromethyl)silane 0 1A1 1 439
Si(CH3)4 tetramethylsilane 0 1A1 1 207
PO4-3 phosphate -3 1 201
F3PO Phosphoryl fluoride 0 1A1 1 221
H3PO4 Phosphoric Acid 0 1A 1 266
SO4-2 sulfate -2 1 204
SO2F2 Sulfuryl fluoride 0 1A1 1 289
SF4 Sulfur tetrafluoride 0 1A1 1 239
HSO4- bisulfate anion -1 1A' 1 328
HSO3F Fluorosulfonic acid 0 1A 1 208
H2SO4 Sulfuric acid 0 1A 1 254
C4H4S Thiophene 0 1A1 1 217
CH5N3S Hydrazinecarbothioamide 0 1A 1 197
CH2CHSCHCH2 Divinyl sulfide 0 1A 1 205
C4H6S Thiophene, 2,3-dihydro- 0 1A 1 205
C4H6S Thiophene, 2,5-dihydro- 0 1A1 1 235
C2H6O2S Dimethyl sulfone 0 1A1 1 216
CH3SSSCH3 dimethyl trisulfide 0 1A 1 231
C4H8S Thiophene, tetrahydro- 0 1A 1 204
C3H8S2 1,3-Propanedithiol 0 1A1 1 204
C(CH3)3SH 2-Propanethiol, 2-methyl- 0 1 204
C2H5SC2H5 Diethyl sulfide 0 1A1 1 205
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 0 1A 1 199
CH3CH(SH)CH2CH3 2-Butanethiol 0 1A 1 200
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 0 1A 1 191
ClONO2 Chlorine nitrate 0 1A' 1 253
ClO4- perchlorate anion -1 1 205
CF3Cl Methane, chlorotrifluoro- 0 1A1 1 227
ClFO3 Perchloryl fluoride 0 1A1 1 213
CF2Cl2 difluorodichloromethane 0 1A1 1 244
CFCl3 Trichloromonofluoromethane 0 1A1 1 222
SO2Cl2 Sulfuryl chloride 0 1A1 1 221
CCl4 Carbon tetrachloride 0 1A1 1 232
Cl3PO Phosphoryl chloride 0 1A1 1 215
SiCl4 Silane, tetrachloro- 0 1A1 1 218
HClO4 perchloric acid 0 1A 1 357
CHClCCl2 Trichloroethylene 0 1A' 1 217
CHCl2CHO dichloroacetaldehyde 0 1A 1 250
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 0 1A' 1 250
CH3CFCl2 1,1-Dichloro-1-fluoroethane 0 1A' 1 12
CH3CCl3 Ethane, 1,1,1-trichloro- 0 1A1 1 216
CH2ClCHCl2 1,1,2-trichloroethane 0 1A 1 210
SiCl3CH3 methyltrichlorosilane 0 1A1 1 315
C3H5ClO Oxirane, (chloromethyl)- 0 1A 1 200
CH2ClCHClCH3 Propane, 1,2-dichloro- 0 1A 1 207
CH3CCl2CH3 Propane, 2,2-dichloro- 0 1A1 1 212
CH2CHCHClCH3 1-Butene, 3-chloro- 0 1A 1 204
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A 1 187
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A' 2 101
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 0 1A 1 203
CH2CClCH2CH3 1-Butene, 2-chloro- 0 1A' 1 201
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 0 1A' 1 201
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 0 1A' 1 201
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 0 1A' 1 203
CHClCHCH2CH3 (E)-1-Chloro-1-butene 0 1A 1 200
CH3CHClCH2CH3 Butane, 2-chloro- 0 1A 1 206
CH2ClCH2CH2CH3 Butane, 1-chloro- 0 1A' 1 203
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 0 1A1 1 204
CaCO3 Calcium Carbonate 0 1A1 1 193
CaCO3 Calcium Carbonate 0 1A' 2 5
TiCl4 Titanium tetrachloride 0 1A1 1 173
GeF4 Germanium tetrafluoride 0 1A1 1 190
GeCl4 Germanium Tetrachloride 0 1A1 1 249
H2SeO4 Selenic acid 0 1A 1 307
BrONO2 Bromine nitrate 0 1A' 1 5
CF3Br Bromotrifluoromethane 0 1A1 1 201
CBrClF2 Methane, bromochlorodifluoro- 0 1A' 1 234
CBrCl3 Methane, bromotrichloro- 0 1A1 1 238
CBr2F2 Methane, dibromodifluoro- 0 1A' 1 344
CBr4 Carbon tetrabromide 0 1A1 1 204
CHBrCF2 1-Bromo-2,2-difluoroethylene 0 1A' 1 12
CH3CBr3 1,1,1-tribromoethane 0 1A1 1 295
CF3I trifluoroiodomethane 0 1A1 1 31
C6H2 hexatriyne 0 1Σg 1 20
C6H4 Benzyne 0 1A1 1 227
C6H4 (Z)-Hexa-1,5-diyne-3-ene 0 1A1 1 205
C6H4 (E)-Hexa-1,5-diyne-3-ene 0 1Ag 1 201
C6H5- phenyl anion -1 1A1 1 324
C6H5 phenyl 0 2A1 1 225
C6H6 Benzene 0 1A1g 1 212
C6H6 Hexa-1,5-diene-3-yne 0 1Ag 1 1
C6H6 2,4-Hexadiyne 0 1A1' 1 178
C6H6 2,4-Hexadiyne 0 1A1G 2 3
C6H6 Trimethylenecycopropane 0 1A' 1 366
C6H6 1,2,4,5-Hexatetraene 0 1Ag 1 1
C6H6 Fulvene 0 1A1 1 209
C6H8 1,3-Cyclohexadiene 0 1A 1 209
C6H8 1,3-Cyclohexadiene 0 1A 2 6
C6H8 1,4-Cyclohexadiene 0 1Ag 1 226
C6H8 Bicyclo[3.1.0]hex-2-ene 0 1A 1 188
C6H8 1,3,5-Hexatriene, (E)- 0 1Ag 1 198
C6H8 Bicyclo[2.1.1]hex-2-ene 0 1A1 1 193
C6H8 3-Methylenecyclopentene 0 1A 1 192
C6H8 1,3,5-Hexatriene, (Z)- 0 1A1 1 199
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 0 1Ag 1 229
C6H8 cis-2,3,4-Hexatriene 0 1A1 1 192
C6H8 trans-2,3,4-Hexatriene 0 1A' 1 312
C6H10 cyclohexene 0 1A 1 201
C6H10 1,5-Hexadiene 0 1Ag 1 199
C6H10 1-Hexyne 0 1A' 1 196
C6H10 Cyclopentene, 1-methyl- 0 1A 1 193
C6H10 2-Hexyne 0 1A' 1 195
C6H10 1-Butyne, 3,3-dimethyl- 0 1A1 1 193
C6H10 3-Hexyne 0 1A1 1 186
C6H10 Cyclopentene, 3-methyl- 0 1A 1 198
C6H10 Cyclopentene, 4-methyl- 0 1A 1 195
C6H10 2,4-Hexadiene, (E,Z)- 0 1A' 1 196
C6H10 2,4-Hexadiene, (E,E)- 0 1Ag 1 198
C6H10 2,4-Hexadiene, (Z,Z)- 0 1A' 1 194
C6H10 1,4-Hexadiene, (Z)- 0 1A 1 196
C6H10 1,4-Hexadiene, (E)- 0 1A 1 197
C6H10 1,3-Hexadiene, (Z)- 0 1A' 1 197
C6H10 1,3-Hexadiene, (E)- 0 1A' 1 197
C6H10 Bicyclo[3.1.0]hexane 0 1A' 1 235
C6H12 Cyclopentane, methyl- 0 1A 1 192
C6H12 Cyclohexane 0 1A1g 1 203
C6H12 Cyclohexane 0 1A 2 217
C6H12 1-Butene, 2,3-dimethyl- 0 1A 1 193
C6H12 2-Butene, 2,3-dimethyl- 0 1A 1 206
C6H12 1-Hexene 0 1A' 1 195
C6H12 2-Pentene, 3-methyl-, (E)- 0 1A 1 194
C6H12 Pentane, 3-methylene- 0 1 189
C6H12 2-Pentene, 3-methyl-, (Z)- 0 1A 1 190
C6H12 cis-1,3-dimethylcyclobutane 0 1A1 1 20
C6H12 trans-1,3-dimethylcyclobutane 0 1Ag 1 23
C6H12 trans-1,3-dimethylcyclobutane 0 1A' 2 270
C6H12 2-Hexene, (E)- 0 1A' 1 13
C6H12 2-Hexene, (E)- 0 1A 2 203
C6H12 2-Hexene, (E)- 0 1A' 3 9
C6H12 Cyclobutane, ethyl- 0 1A 1 192
C6H12 2-Hexene, (Z)- 0 1A 1 7
C6H12 2-Hexene, (Z)- 0 1A 2 254
C6H12 e-Hex-3-ene 0 1AG 1 1
C6H12 cis-1,2-dimethylcyclobutane 0 1A' 1 20
C6H12 cis-1,2-dimethylcyclobutane 0 1A 2 3
C6H12 trans-1,2-dimethylcyclobutane 0 1A 1 20
C4H6(CH3)2 dimethylcyclobutane 0 1A1 1 22
C4H6(CH3)2 dimethylcyclobutane 0 1A' 2 205
C6H14 Butane, 2,2-dimethyl- 0 1A' 1 201
C6H14 Butane, 2,3-dimethyl- 0 1Ag 1 232
C6H14 Pentane, 3-methyl- 0 1A' 1 197
C6H14 Pentane, 2-methyl- 0 1A 1 197
C6H14 Hexane 0 1Ag 1 203
C4N2 2-Butynedinitrile 0 1Σg 1 211
C4H2N2 Fumaronitrile 0 1Ag 1 209
C2H2N4 sym-tetrazine 0 1Ag 1 224
C3H3N3 1,3,5-Triazine 0 1A1' 1 176
CH3N5 5-Aminotetrazole 0 1A 1 194
C4H4N2 Succinonitrile 0 1Ag 1 214
C4H4N2 Pyridazine 0 1A1 1 210
C4H4N2 1,3-Diazine 0 1A1 1 207
C4H4N2 Pyrazine 0 1Ag 1 255
C2H4N4 1H-Tetrazole, 5-methyl- 0 1A' 1 201
C2H4N4 1H-Tetrazole, 1-methyl- 0 1A' 1 228
C2H4N4 2H-Tetrazole, 2-methyl- 0 1A 1 194
C5H5N Pyridine 0 1A1 1 215
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 0 1A' 1 211
B3N3H6 borazine 0 1A1' 1 222
C4H6N2 1H-Imidazole, 2-methyl- 0 1A' 1 192
C5H7N 1H-Pyrrole, 1-methyl- 0 1A 1 189
C5H7N Cyclobutanecarbonitrile 0 1A' 1 215
C5H7N (E)-3-Pentenenitrile 0 1A 1 199
C5H7N (Z)-2-Pentenenitrile 0 1A 1 195
C5H7N (E)-2-Pentenenitrile 0 1A' 1 196
C5H9N Pentanenitrile 0 1A' 1 199
C5H9N Propanenitrile, 2,2-dimethyl- 0 1A1 1 195
C5H9N 1,2,3,6-Tetrahydropyridine 0 1A 1 187
C5H9N Butanenitrile, 2-methyl- 0 1A 1 195
C5H11N Piperidine 0 1A' 1 166
C5H11N Piperidine 0 1A' 2 193
C5H11N Cyclopentanamine 0 1A' 1 195
C4H12N2 2-Methyl-1,2-propanediamine 0 1A' 1 193
C4H12N2 1,2-Butanediamine 0 1A 1 192
C2O4-2 oxalate anion -2 1Ag 1 46
C2O4-2 oxalate anion -2 1A1 2 222
N2O4 Dinitrogen tetroxide 0 1Ag 1 207
C2H2O4 Oxalic Acid 0 1Ag 1 266
C2H3NO3 Oxamic acid 0 1A' 1 230
C2H3NO3 Oxamic acid 0 1A' 2 204
C4H4O2 2-Oxetanone, 4-methylene- 0 1A 1 192
C2H4CO3 Ethylene carbonate 0 1A1 1 373
C2H4CO3 Ethylene carbonate 0 1A 2 366
C2H4N2O2 Oxalamide 0 1Ag 1 224
C4H5NO Isoxazole, 5-methyl- 0 1A 1 194
C4H5NO 3-Methylisoxazole 0 1A 1 194
C2H5NO3 Nitric acid, ethyl ester 0 1A' 1 242
C5H6O 2-methylfuran 0 1A 1 8
C5H6O 2-methylfuran 0 1A' 2 275
C5H6O 3-Methylfuran 0 1A' 1 280
C4H6O2 2-Propenoic acid, methyl ester 0 1A 1 192
C4H6O2 γ–Butyrolactone 0 1A 1 192
C4H6O2 Crotonic Acid 0 1A' 1 282
C4H6O2 2,3-Butanedione 0 1Ag 1 217
C4H6O2 2,3-Butanedione 0 1A 2 27
C4H6O2 2,3-Butanedione 0 1Ag 3 25
C3H6O3 1,3,5-Trioxane 0 1A1 1 207
C2H6N2O2 Dimethylnitroamine 0 1A 1 190
C2H6N2O2 (E)-Azodioxymethane 0 1Ag 1 202
C2H6N2O2 (E)-Azodioxymethane 0 1AG 2 5
C4H7NO Methacrylamide 0 1A 1 192
C4H7NO 2-Pyrrolidinone 0 1A 1 226
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 0 1A' 1 198
C4H7NO Ethoxyacetonitrile 0 1A' 1 301
HCONH2CN2H4 formamide aminomethanimine dimer 0 1A 1 145
NH2COOC2H5 Urethane 0 1A 1 197
CH3CH(NH2)COOH Alanine 0 1A 1 201
NH2CH2CH2COOH β–alanine 0 1A 1 203
CH3NHCH2COOH Sarcosine 0 1A 1 208
CH3CH(CH3)ONO Iso-propyl nitrite 0 1A 1 193
C3H7ONO Propyl nitrite 0 1A' 1 212
C3H7ONO Propyl nitrite 0 1A 2 262
C5H8O 2H-Pyran, 3,4-dihydro- 0 1A 1 197
C5H8O Cyclopentanone 0 1A 1 197
C5H8O Methyl cyclopropyl ketone 0 1 195
C5H8O Furan, 2,3-dihydro-5-methyl- 0 1A 1 195
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 0 1 191
C4H8O2 1,4-Dioxane 0 1Ag 1 199
C4H8O2 Ethyl acetate 0 1A 1 208
C4H8O2 1,3-Dioxolane, 2-methyl- 0 1A 1 192
C4H8O2 1,3-Dioxane 0 1A' 1 228
C4H8O2 1,3-Dioxane 0 1A 2 5
N(CH3)2CONH2 Urea, N,N-dimethyl- 0 1A 1 193
NH2CONHC2H5 Urea, ethyl- 0 1A 1 192
C4H8O2 Ethene, 1,1-dimethoxy- 0 1A1 1 191
C3H8O3 1,2,3-Propanetriol 0 1A 1 192
C4H9NO Butanamide 0 1A 1 192
C4H9NO Propanamide, 2-methyl- 0 1A 1 191
C5H10O 3-Pentanone 0 1A1 1 218
C5H10O Cyclopentanol 0 1A 1 193
C5H10O 2-Pentanone 0 1A' 1 59
C5H10O 2-Pentanone 0 1A 2 105
C5H10O Pentanal 0 1A' 1 202
C5H10O 2H-Pyran, tetrahydro- 0 1A' 1 196
C5H10O 2-Butanone, 3-methyl- 0 1A 1 189
C5H10O Oxetane, 3,3-dimethyl- 0 1A' 1 192
C4H10O2 1,3-Butanediol 0 1A 1 196
C4H10O2 1,4-Butanediol 0 1Ag 1 202
C4H10O2 Ethane, 1,2-dimethoxy- 0 1Ag 1 198
C4H10O2 1,1-Dimethoxyethane 0 1A' 1 194
C4H11NO Diethylhydroxylamine 0 1A' 1 194
C5H12O 1-Pentanol 0 1A' 1 200
C5H12O 1-Butanol, 3-methyl- 0 1A' 1 197
C5H12O 1-Butanol, 2-methyl- 0 1A 1 194
C5H12O 3-Pentanol 0 1A 1 195
C5H12O 2-Butanol, 3-methyl- 0 1A 1 193
C5H12O Butane, 1-methoxy- 0 1A' 1 196
C5H12O Propane, 1-ethoxy- 0 1A' 1 198
C5H12O Propane, 2-methoxy-2-methyl- 0 1A' 1 195
C5H12O 2-Pentanol 0 1A 1 193
CF3CN Acetonitrile, trifluoro- 0 1A1 1 208
B2F4 Diboron tetrafluoride 0 1AG 1 132
B2F4 Diboron tetrafluoride 0 1A1 2 72
B2F4 Diboron tetrafluoride 0 1A 3 22
C2F4 Tetrafluoroethylene 0 1Ag 1 214
CF3OF Trifluoromethylhypofluorite 0 1A' 1 224
CF3CHO trifluoroacetaldehyde 0 1A' 1 241
CHF2CHF2 1,1,2,2-tetrafluoroethane 0 1AG 1 318
CF3CH2F 1,1,1,2-tetrafluoroethane 0 1A' 1 209
CF3COOH trifluoroacetic acid 0 1A' 1 302
Na2CO3 Sodium Carbonate 0 1A1 1 316
PF5 Phosphorus pentafluoride 0 1A1' 1 202
SF5 Sulfur pentafluoride 0 2A1 1 356
SF5 Sulfur pentafluoride 0 2A' 2 1
C3H4O2S 2H-Thiete-1,1-dioxide 0 1A' 1 186
C2H4N2S2 Ethanedithioamide 0 1A 1 182
C3H4S3 1,3-Dithiolane-2-thione 0 1A 1 184
C4H5NS 4-Methylthiazole 0 1A 1 182
C5H6S Thiophene, 2-methyl- 0 1A' 1 184
C5H6S Thiophene, 3-methyl- 0 1A' 1 188
C4H6OS Dihydro-3-(2H)-thiophenone 0 1A 1 186
C4H6OS Dihydro-2-(3H)-thiophenone 0 1A 1 186
C4H6OS Vinyl sulfoxide 0 1A' 1 215
C4H6OS 4,5-dihydrothiophene-3-ol 0 1A 1 44
C4H6OS 2,5-dihydrothiophene-3-ol 0 1A 1 44
C4H6OS 4,5-dihydrothiophene-2-ol 0 1A 1 43
C4H6OS 2,3-dihydrothiophene-2-ol 0 1A 1 43
CH6N4S Carbonothioic dihydrazide 0 1A 1 180
C2H6O3S Sulfurous acid, dimethyl ester 0 1A' 1 184
C3H6S3 Carbonotrithioic acid, dimethyl ester 0 1A1 1 178
C4H8OS s-Ethyl thioacetate 0 1A 1 183
C3H8O2S (Methylsulphonyl)ethane 0 1A 1 186
C5H10S 2H-Thiopyran, tetrahydro- 0 1A' 1 213
C5H10S Cyclopentanethiol 0 1A 1 186
C5H10S Thiophene, tetrahydro-2-methyl- 0 1A 1 186
C5H10S Thiophene, tetrahydro-3-methyl- 0 1A 1 184
C5H10S 3-Ethylthio-1-propene 0 1A' 1 185
C4H10OS Diethyl sulfoxide 0 1A 1 182
C4H10S2 1,4-Butanedithiol 0 1Ag 1 188
C5H12S 1-Pentanethiol 0 1A' 1 186
C5H12S 1-Butanethiol, 3-methyl- 0 1A' 1 184
C5H12S Butane, 1-(methylthio)- 0 1A' 1 183
C5H12S 1-Propanethiol, 2,2-dimethyl- 0 1A' 1 130
C5H12S 2-Butanethiol, 2-methyl- 0 1A 1 184
C5H12S 1-Butanethiol, 2-methyl- 0 1A 1 183
C5H12S 2-Butanethiol, 3-methyl- 0 1A 1 184
C5H12S Ethyl propyl sulfide 0 1A' 1 183
C5H12S Propane, 2-(ethylthio)- 0 1A' 1 184
C5H12S Propane, 2-methyl-2-(methylthio)- 0 1A' 1 187
ClF5 chlorinepentafluoride 0 1A1 1 223
ClF5 chlorinepentafluoride 0 1A1' 2 7
B2Cl4 Diboron tetrachloride 0 1A1 1 206
B2Cl4 Diboron tetrachloride 0 1A 2 3
C2Cl4 Tetrachloroethylene 0 1Ag 1 203
PCl5 Phosphorus pentachloride 0 1A1' 1 206
CCl3CHO trichloroacetaldehyde 0 1A' 1 250
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 0 1A' 1 250
C3H5ClO2 Carbonochloridic acid, ethyl ester 0 1A 1 182
C3H5Cl3 Propane, 1,2,3-trichloro- 0 1A' 1 187
C4H8Cl2 1,4-Dichlorobutane 0 1Ag 1 195
C4H8Cl2 Butane, 1,2-dichloro- 0 1A 1 184
C4H8Cl2 Butane, 1,3-dichloro- 0 1A 1 188
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 0 1A 1 186
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 0 1Ag 1 185
C4H9ClO 1-Chloro-2-ethoxyethane 0 1A' 1 183
C5H11Cl Pentane, 1-chloro- 0 1A' 1 192
AsF5 Arsenic pentafluoride 0 1A1' 1 226
BrF5 bromine pentafluoride 0 1A1 1 198
C6H5CH2 benzyl radical 0 2B1 1 212
C7H7 cycloheptatrienyl radical 0 2A2 1 19
C7H7 cycloheptatrienyl radical 0 2A" 2 3
C7H7+ cycloheptatrienyl cation 1 1 15
C6H5CH3 toluene 0 1A' 1 203
C7H8 Norbornadiene 0 1A1 1 210
C7H12 Norbornane 0 1 207
C7H14 cycloheptane 0 1A 1 301
C7H16 heptane 0 1A1 1 203
C7H16 3-methylhexane 0 1A 1 148
C7H16 2-methylhexane 0 1A 1 196
C6H7N 2-Methylpyridine 0 1A' 1 19
C6H5NH2 aniline 0 1A' 1 173
C6H13N cyclohexanamine 0 1A 1 195
C6H13N 2-Methylpiperidine 0 1A 1 185
C6H15N triethylamine 0 1A 1 254
N2O5 Dinitrogen pentoxide 0 1A' 1 37
N2O5 Dinitrogen pentoxide 0 2 47
C4H2O3 Maleic Anhydride 0 1A1 1 178
C5H4O2 4-Cyclopentene-1,3-dione 0 1A1 1 222
C5H4O2 furfural 0 1A' 1 217
C5H4O2 furfural 0 1A' 2 212
C6H5O phenoxy radical 0 2B1 1 215
C5H5NO 3-Pyridinol 0 1A' 1 68
C5H5NO 2-Pyridinol 0 1A' 1 74
C5H5NO 4-Pyridinol 0 1A' 1 74
C5H5NO 3(2H)-Pyridinone 0 1A' 1 68
C5H5NO 3(6H)-Pyridinone 0 1A' 1 74
C5H5NO 3(4H)-Pyridinone 0 1A' 1 74
C5H5NO 2(5H)-Pyridinone 0 1A' 1 74
C5H5NO 2(3H)-Pyridinone 0 1A 1 73
C5H5NO 4(3H)-Pryidinone 0 1A' 1 74
C5H5NO 4(1H)-Pryidinone 0 1A' 1 73
C5H5NO 2(1H)-Pyridinone 0 1A' 1 75
C6H5OH phenol 0 1A' 1 191
C6H6O 2,5-Cyclohexadienone 0 1A1 1 43
C6H6O 2,4-Cyclohexadienone 0 1A 1 43
HO2CCHNH2CH2OH Serine 0 1A 1 320
C5H8O2 Acetylacetone 0 1A 1 1
C6H10O cyclohexanone 0 1A' 1 197
C3H7OC3H7 di-n-propyl ether 0 1A1 1 246
C3H7OC3H7 di-n-propyl ether 0 1A 2 256
CF3COF trifluoroacetyl fluoride 0 1A' 1 11
C6H5F Fluorobenzene 0 1A1 1 202
SF6 Sulfur Hexafluoride 0 1A1G 1 222
CF3COCl trifluoroacetyl chloride 0 1A' 1 12
SF5Cl sulfur chloropentafluoride 0 1A1 1 442
CF3CHFCl 1,1,1,2-tetrafluorochloroethane 0 1A 1 12
CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 0 1A' 1 12
C6H5Cl chlorobenzene 0 1A1 1 216
C6H5Br bromobenzene 0 1A1 1 183
C8H6 Calicene 0 1A1 1 342
C8H6 Pentalene 0 1Ag 1 264
C6H5CCH phenylacetylene 0 1A1 1 207
C8H6 benzocyclobutadiene 0 1A1 1 265
C6H5CHCH2 Styrene 0 1 206
C8H8 cubane 0 1 213
C8H8 cyclooctatetraene 0 1A1 1 186
C6H5CH2CH3 Ethylbenzene 0 1A' 1 199
CH3C6H4CH3 paraxylene 0 1Ag 1 26
CH3C6H4CH3 meta-xylene 0 1A' 1 20
C8H14 Bicyclo[2.2.2]octane 0 1A1' 1 14
C8H14 Bicyclo[2.2.2]octane 0 1A1 2 200
C8H16 cyclooctane 0 1A' 1 219
C8H18 Octane 0 1 157
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 1 21
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 2 4
C6H5CN phenyl cyanide 0 1 206
C6H12N2 Triethylenediamine 0 1A1' 1 219
C6H12N2 Triethylenediamine 0 1A1 2 214
C6H4O2 parabenzoquinone 0 1Ag 1 218
C4H4N2O2 Uracil 0 1A' 1 12
C6H5CHO benzaldehyde 0 1A' 1 194
C6H5OCH3 Anisole 0 1A' 1 209
C6H12O2 Hexanoic acid 0 1A1 1 211
C6H12O2 Methyl pivalate 0 1A 1 193
C4F4 tetrafluorcyclobutadiene 0 1A1G 1 329
C4F4 tetrafluorcyclobutadiene 0 1AG 2 311
C2F6 hexafluoroethane 0 A1g 1 237
C6H4F2 orthodifluorobenzene 0 1A1 1 220
C6H4F2 metadifluorobenzene 0 1A1 1 211
C6H4F2 1,4-difluorobenzene 0 1Ag 1 224
S8 Octasulfur 0 1A1 1 207
CF3CF2Cl pentafluorochloroethane 0 1A' 1 250
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 0 1Ag 1 250
CF3CFCl2 1,1-Dichlorotetrafluoroethane 0 1A' 1 12
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 0 1A 1 171
C2Cl6 hexachloroethane 0 1A1g 1 149
Al2Cl6 Aluminum, di--chlorotetrachlorodi- 0 1AG 1 1
C9H8 Indene 0 1A' 1 259
C9H8 sprio[4.4]nona-1,3,6,8-tetraene 0 1A1 1 279
C9H12 n-propyl benzene 0 1A' 1 245
C(CN)4 tetracyanomethane 0 1A1 1 354
C5H4N4 purine 0 1A 1 234
C8H7N Indole 0 1A' 1 172
C6H5NO2 Nitrobenzene 0 1A1 1 199
C6H5COOH benzoic acid 0 1A' 1 224
CH3COC6H5 acetophenone 0 1A 1 259
CH3COC6H5 acetophenone 0 1A' 2 12
C6H3F3 Benzene trifluoride 123 0 1A1 1 1
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 0 1A1' 1 265
C10H8 naphthalene 0 1Ag 1 166
C10H8 Azulene 0 1A1 1 22
C10H8 Azulene 0 1A' 2 3
C10H16 adamantane 0 1 197
C6N4- tetracyanoethylene anion -1 2B2G 1 8
C6N4 Tetracyanoethylene 0 1AG 1 259
C4F6 perfluorobutadiene 0 1Ag 1 276
C4F6 perfluorobutadiene 0 1A 2 270
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 0 1A' 1 212
C3F8 perfluoropropane 0 1A1 1 191
Fe(CO)5 Iron pentacarbonyl 0 1A1 1 31
Fe(CO)5 Iron pentacarbonyl 0 1A1' 2 34
Fe(C5H5)2 ferrocene 0 1A1' 1 14
Fe(C5H5)2 ferrocene 0 1A1g 2 8
C12H8 Acenaphthylene 0 1A1 1 8
C12H8 biphenylene 0 1Ag 1 277
C12H10 biphenyl 0 1A 1 168
C12H10 Heptalene 0 1A 1 248
C6H12O6 Inositol 0 1A1G 1 10
C6F6 hexafluorobenzene 0 1A1G 1 161
C14H10 Phenanthrene 0 1A1 1 7
C14H10 Anthracene 0 1Ag 1 158
C12H10N2 azobenzene 0 1AG 1 291
C16H10 Pyrene 0 1Ag 1 245
C24H12 Coronene 0 1A1G 1 153