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Calculations completed by molecule.

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16 03 23 11 02
molecule name charge state conformation calculations
H- Hydrogen atom anion -1 2S 1 640
H Hydrogen atom 0 1S 1 788
H+ Hydrogen atom cation 1 1 424
D- Deuterium atom anion -1 2S 1 24
D Deuterium atom 0 1S 1 278
D+ Deuterium atom cation 1 1 25
H2- hydrogen diatomic anion -1 2Σu+ 1 636
H2 Hydrogen diatomic 0 1Σg 1 965
H2+ Hydrogen cation 1 2Σg+ 1 555
D2 Deuterium diatomic 0 1Σg 1 338
HD Deuterium hydride 0 1Σg 1 313
H3+ hydrogen trimer cation 1 1A1' 1 248
He- Helium atom anion -1 2S 1 250
He Helium atom 0 1S 1 701
He+ Helium atom cation 1 2S 1 263
HeH Helium hydride 0 2Σ 1 54
HeH+ Helium hydride cation 1 1Σ 1 617
He2+ helium dimer cation 1 2Σu 1 611
Li- Lithium atom anion -1 1S 1 600
Li Lithium atom 0 2S 1 915
Li+ Lithium atom cation 1 1S 1 519
LiH- lithium hydride anion -1 2Σ 1 313
LiH Lithium Hydride 0 1Σ 1 911
LiH+ lithium hydride cation 1 2Σ 1 578
Be- Beryllium atom anion -1 2P 1 270
Be Beryllium atom 0 1S 1 872
Be+ Beryllium atom cation 1 2S 1 802
BeH- berylium monohydride anion -1 1Σ 1 291
BeH beryllium monohydride 0 2Σ 1 613
BeH+ beryllium monohydride cation 1 1Σ 1 305
BeH2 beryllium dihydride 0 1Σg 1 456
BeH2+ Beryllium dihydride cation 1 2Σ 1 435
BeH2+ Beryllium dihydride cation 1 2Σu 2 420
B- Boron atom anion -1 3P 1 271
B- Boron atom anion -1 1D 1 28
B Boron atom 0 2P 1 960
B Boron atom 0 4P 1 804
B+ Boron atom cation 1 1S 1 815
BH- boron monohydride anion -1 2Π 1 293
BH- boron monohydride anion -1 4Σ 1 425
BH Boron monohydride 0 1Σ 1 596
BH Boron monohydride 0 3Π 1 510
BH+ boron monohydride cation 1 2Σ 1 298
BH2- boron dihydride anion -1 3B1 1 423
BH2- boron dihydride anion -1 1A1 1 384
BH2 boron dihydride 0 2A1 1 359
BH2+ Boron dihydride cation 1 1Σg 1 375
BH3- boron trihydride anion -1 2A2" 1 263
BH3- boron trihydride anion -1 2A1 2 41
BH3 boron trihydride 0 1A1' 1 499
BH3 boron trihydride 0 3 3
BH3+ boron trihydride cation 1 2E' 1 289
BH3+ boron trihydride cation 1 2B2 2 431
BH3+ boron trihydride cation 1 3 23
BH4- borohydride anion -1 1A1 1 640
BH4 borohydride 0 2B2 1 520
BH4 borohydride 0 2B2 2 19
C- Carbon atom anion -1 4S 1 280
C- Carbon atom anion -1 2D 1 484
C Carbon atom 0 3P 1 966
C Carbon atom 0 1D 1 751
C+ Carbon atom cation 1 2P 1 800
CH- methylidyne anion -1 3Σ 1 294
CH Methylidyne 0 2Π1/2 1 354
CH Methylidyne 0 2Π3/2 1 1
CH Methylidyne 0 4Σ- 1 263
CH Methylidyne 0 2Δ 1 1
CH+ Methylidyne cation 1 1Σ 1 292
CH2- methylene anion -1 2B1 1 279
CH2 Methylene 0 3B1 1 614
CH2 Methylene 0 3ΣG 2 493
CH2 Methylene 0 1A1 1 482
CH2+ methylene cation 1 2A1 1 544
CH2+ methylene cation 1 2Π 2 500
CH3- methyl anion -1 1A1 1 605
CH3 Methyl radical 0 2A1 1 615
CH3+ methyl cation 1 1A1' 1 534
CH4- Methane anion -1 2A1 1 478
CH4- Methane anion -1 2A1 2 354
CH4 Methane 0 1A1 1 1034
CH4+ Methane cation 1 2B1 1 301
CH4+ Methane cation 1 2T2 2 248
CH4+ Methane cation 1 2B2 3 258
CD4 methane-d4 0 1A1 1 367
CH3D methane-d 0 1A1 1 367
CH2D2 methane-d2 0 1A1 1 367
CHD3 methane-d3 0 1A1 1 367
N- Nitrogen atom anion -1 3S 1 311
N Nitrogen atom 0 4S 1 800
N Nitrogen atom 0 2D 1 541
N+ Nitrogen atom cation 1 3P 1 819
NH- Imidogen anion -1 2Π 1 297
NH Imidogen 0 3Σ- 1 362
NH Imidogen 0 1Δ+ 1 278
NH Imidogen 0 1Σ+ 1 25
NH+ imidogen cation 1 2Π 1 308
NH2- amino anion -1 1A1 1 303
NH2 Amino radical 0 2B1 1 351
NH2+ Amino cation 1 3B1 1 618
NH2+ Amino cation 1 1A1 1 589
ND2 Amidogen-d2 0 2B1 1 364
NH3- Ammonia anion -1 2A1 1 515
NH3 Ammonia 0 1A1 1 1060
NH3+ ammonia cation 1 2A2" 1 509
ND3 Ammonia-d3 0 1A1 1 338
NH4+ ammonium cation 1 1A1 1 528
O- Oxygen atom anion -1 2P 1 311
O Oxygen atom 0 3S 1 965
O+ Oxygen atom cation 1 4S 1 822
OH- hydroxide anion -1 1Σ 1 622
OH Hydroxyl radical 0 2Π 1 960
OH+ hydoxyl cation 1 3Σ 1 302
OH+ hydoxyl cation 1 3Π 1 34
OH+ hydoxyl cation 1 1Σ 1 283
DO Hydroxyl-d 0 2Π 1 359
H2O- water anion -1 2A1 1 247
H2O- water anion -1 2A' 2 59
H2O Water 0 1A1 1 1040
H2O+ water cation 1 2B1 1 293
D2O Deuterium oxide 0 1A1 1 366
HDO Water-d1 0 1A1 1 478
H3O+ hydronium cation 1 1A1 1 538
F- Fluorine atom anion -1 1S 1 659
F Fluorine atom 0 2P 1 1035
F+ Fluorine atom cation 1 3S 1 931
F+ Fluorine atom cation 1 1D 1 535
HF- hydrogen fluoride anion -1 2Σ 1 296
HF Hydrogen fluoride 0 1Σ 1 949
HF+ hydrogen fluoride cation 1 2Π 1 310
DF Hydrofluoric acid-d 0 1Σ 1 384
H2F+ dihydrogen fluoride cation 1 1A1 1 239
Ne- Neon atom anion -1 2S 1 293
Ne Neon atom 0 1S 1 893
Ne+ Neon atom cation 1 2P 1 772
NeH neon hydrogen 0 2Σ 1 437
NeH+ neon hydrogen cation 1 1Σ 1 285
Na- Sodium atom anion -1 1S 1 305
Na Sodium atom 0 2S 1 894
Na+ Sodium atom cation 1 1S 1 476
NaH- sodium hydride anion -1 2Σ 1 266
NaH sodium hydride 0 1Σ 1 477
NaH+ sodium hydride cation 1 2Σ 1 487
Mg- Magnesium atom anion -1 2P 1 310
Mg Magnesium atom 0 1S 1 868
Mg+ Magnesium atom cation 1 2S 1 798
MgH- magnesium monohydride anion -1 1Σ 1 283
MgH magnesium monohydride 0 2Σ 1 309
MgH+ magnesium monohydride cation 1 1Σ 1 289
MgH2 magnesium dihydride 0 1Σg 1 585
Al- Aluminum atom anion -1 3P 1 307
Al- Aluminum atom anion -1 1D 1 52
Al Aluminum atom 0 2P 1 1016
Al+ Aluminum atom cation 1 1S 1 884
AlH- aluminum monohydride anion -1 2Π 1 283
AlH aluminum monohydride 0 1Σ 1 345
AlH+ aluminum monohydride cation 1 2Σ 1 294
AlH2- aluminum dihydride anion -1 1A1 1 299
AlH2 aluminum dihydride 0 2A1 1 326
AlH2+ aluminum dihydride cation 1 1Σg 1 307
AlH3- aluminum trihydride anion -1 2A2" 1 299
AlH3- aluminum trihydride anion -1 2 26
AlH3 aluminum trihydride 0 1A1' 1 585
AlH3+ aluminum trihydride cation 1 2E 1 304
AlH3+ aluminum trihydride cation 1 2A1 2 282
AlH4- Aluminum tetrahydride anion -1 1A1 1 233
Si- Silicon atom anion -1 4S 1 311
Si Silicon atom 0 3P 1 1013
Si Silicon atom 0 1S 1 794
Si+ Silicon atom cation 1 2P 1 786
SiH- silicon monohydride anion -1 3Σ 1 425
SiH Silylidyne 0 2Π 1 575
SiH+ silicon monohydride cation 1 1Σ 1 518
SiH2- silicon dihydride anion -1 2B1 1 297
SiH2 silicon dihydride 0 1A1 1 535
SiH2 silicon dihydride 0 3B1 1 524
SiH2+ silicon dihydride cation 1 2A1 1 309
SiH3- Silyl anion -1 1A1 1 301
SiH3 Silyl radical 0 2A1 1 692
SiH3+ Silyl cation 1 1A1' 1 651
SiH4 Silane 0 1A1 1 672
SiH4+ Silane cation 1 2B1 1 307
P- Phosphorus atom anion -1 3P 1 310
P Phosphorus atom 0 4S 1 1136
P+ Phosphorus atom cation 1 3P 1 309
PH- phosphorus monohydride anion -1 2Π 1 277
PH phosphorus monohydride 0 3Σ- 1 335
PH phosphorus monohydride 0 1Δ 1 280
PH phosphorus monohydride 0 1Σ+ 1 61
PH+ phosphorus monohydride cation 1 2Π 1 289
PH2- Phosphino anion -1 1A1 1 303
PH2 Phosphino radical 0 2B1 1 335
PH2+ Phosphino cation 1 1A1 1 312
PH3 Phosphine 0 1A1 1 733
PH3+ Phosphine cation 1 2A1 1 313
PH4+ phosphonium cation 1 1A1 1 591
S- Sulfur atom anion -1 2P 1 613
S Sulfur atom 0 3P 1 1191
S+ Sulfur atom cation 1 4S 1 539
DS Mercapto-d 0 2Π 1 358
HS- mercapto anion -1 1Σ 1 635
HS Mercapto radical 0 2Π 1 768
HS+ sulfur monohydride cation 1 3Σ 1 652
HS+ sulfur monohydride cation 1 1Π 1 35
H2S- Hydrogen sulfide anion -1 2B2 1 231
H2S- Hydrogen sulfide anion -1 2A' 2 434
H2S Hydrogen sulfide 0 1A1 1 799
H2S+ Hydrogen sulfide cation 1 2B1 1 836
D2S Hydrogen sulfide-d2 0 1A1 1 328
H3S+ Sulfonium cation 1 1A1 1 812
Cl- Chlorine atom anion -1 1S 1 657
Cl- Chlorine atom anion -1 1 23
Cl Chlorine atom 0 2P 1 1202
Cl+ Chlorine atom cation 1 3P 1 931
Cl+ Chlorine atom cation 1 1D 1 536
HCl- hydrogen chloride anion -1 2Σ 1 279
HCl Hydrogen chloride 0 1Σ 1 1051
HCl+ hydrogen chloride cation 1 2Π 1 759
DCl Hydrochloric acid-d 0 1Σ 1 315
H2Cl+ dihydrogen monochloride cation 1 1A1 1 783
Ar- Argon atom anion -1 2S 1 293
Ar Argon atom 0 1S 1 777
Ar+ Argon atom cation 1 2P 1 303
ArH+ Argon hydride cation 1 1Σ 1 292
H2Ar H2 Ar dimer 0 1Σ 1 474
K- Potassium atom anion -1 1S 1 202
K Potassium atom 0 2S 1 323
K+ Potassium atom cation 1 1S 1 196
KH Potassium hydride 0 1Σ 1 431
KH+ Potassium hydrogen cation 1 2Σ 1 269
Ca- Calcium atom anion -1 2D 1 205
Ca Calcium atom 0 1S 1 295
Ca+ Calcium atom cation 1 2S 1 208
CaH Calcium monohydride 0 2Σ 1 387
CaH+ Calcium monohydride cation 1 2Σ 1 315
CaH2 Calcium Hydride 0 1Σg 1 199
CaH2 Calcium Hydride 0 1A1 2 51
Sc Scandium atom 0 2D 1 460
Sc Scandium atom 0 4F 1 23
Sc+ Scandium cation 1 3D 1 455
ScH Scandium monohydride 0 1Σ 1 432
ScH+ Scandium monohydride cation 1 2Σ 1 466
ScH3 Scandium trihydride 0 1A1' 1 438
ScH3 Scandium trihydride 0 1A1 2 446
Ti- Titanium atom anion -1 4F 1 24
Ti Titanium atom 0 3F 1 250
Ti+ Titanium atom cation 1 2D 1 24
TiH Titanium monohydride 0 4Φ 1 451
V Vanadium atom 0 4F 1 462
V+ Vanadium atom cation 1 5D 1 563
CrH Chromium hydride 0 6Σ 1 598
CrH+ Chromium hydride cation 1 5Σ 1 561
Fe Iron atom 0 5D 1 37
Cu- Copper atom anion -1 1S 1 203
Cu Copper atom 0 2S 1 298
Cu+ Copper atom cation 1 1S 1 206
CuH Copper monohydride 0 1Σ 1 257
Zn- Zinc atom anion -1 2P 1 34
Zn Zinc atom 0 1S 1 294
Zn+ Zinc atom cation 1 2S 1 34
ZnH Zinc monohydride 0 2Σ 1 225
ZnH2 Zinc hydride 0 1Σg 1 171
ZnH2 Zinc hydride 0 1A1 2 51
Ga- Gallium atom anion -1 3P 1 412
Ga Gallium atom 0 2P 1 412
Ga+ Gallium atom cation 1 1S 1 352
GaH Gallium monohydride 0 1Σ 1 352
GaH+ Gallium monohydride cation 1 2Σ 1 520
GaH3 Gallium trihydride 0 1A1' 1 363
Ge- Germanium anion -1 4S 1 409
Ge Germanium atom 0 3P 1 289
Ge+ Germanium cation 1 2P 1 414
GeH germylidene 0 2Π 1 511
GeH+ Germaniun monohyrdide cation 1 1Σ 1 493
GeH2- germylene anion -1 2B1 1 415
GeH2 germylene 0 1A1 1 600
GeH3 Germyl radical 0 2A1 1 354
GeH3+ germyl cation 1 1A1' 1 409
GeH4 Germane 0 1A1 1 574
As- Arsenic anion -1 3P 1 400
As Arsenic atomic 0 4S 1 225
As+ Arsenic cation 1 3P 1 450
AsH Arsenic monohydride 0 3Σ 1 300
AsH Arsenic monohydride 0 1Σ 1 357
AsH+ Arsenic monohydride cation 1 2Π 1 414
AsH2 Arsenic dihydride 0 2A1 1 318
AsH2+ Arsenic dihydride cation 1 1A1 1 364
AsH3 Arsine 0 1A1 1 413
AsH3+ Arsine cation 1 2A1 1 225
Se- Selenium atom anion -1 2P 1 304
Se Selenium atom 0 3P 1 320
Se+ Selenium atom cation 1 4S 1 303
HSe- selenium monohydride anion -1 1Σ 1 260
HSe Selenium monohydride 0 2Π 1 276
HSe+ selenium monohydride cation 1 3Σ 1 526
HSe+ selenium monohydride cation 1 1Σ 1 252
H2Se Hydrogen selenide 0 1A1 1 633
H2Se+ Hydrogen selenide cation 1 2B1 1 303
H3Se+ Hydrogen Selenide, protonated 1 1A1 1 479
Br- Bromine atom anion -1 1S 1 298
Br Bromine atom 0 2P 1 365
Br+ Bromine atom cation 1 3P 1 303
HBr- hydrogen bromide anion -1 2Σ 1 259
HBr hydrogen bromide 0 1Σ 1 278
HBr+ hydrogen bromide cation 1 2Π 1 274
H2Br+ protonated hydrogen bromide 1 2A1 1 479
Kr Krypton atom 0 1S 1 594
Kr+ Krypton cation 1 2P 1 611
KrH+ Protonated Krypton 1 1Σ 1 577
I- Iodine atom anion -1 1S 1 13
I Iodine atom 0 2P 1 147
I+ Iodine atom cation 1 3P 1 13
HI Hydrogen iodide 0 1Σ 1 87
Xe Xenon atom 0 1S 1 127
Li2- lithium dimer anion -1 2Σu 1 293
Li2 Lithium diatomic 0 1Σg 1 500
Li2 Lithium diatomic 0 3Σu 1 50
Li2+ lithium diatomic cation 1 2Σg 1 482
LiBe Lithium Beryllium 0 2Σ 1 379
Be2- Beryllium dimer anion -1 2Πu 1 331
Be2 Beryllium diatomic 0 1Σg 1 434
Be2 Beryllium diatomic 0 3Πg 1 473
Be2+ Beryllium diatomic cation 1 2Σu 1 309
LiB Lithium boride 0 3Π 1 538
BeB Beryllium monoboride 0 2Π 1 475
B2- Boron diatomic anion -1 4Σg 1 280
B2 Boron diatomic 0 3Σg 1 546
B2 Boron diatomic 0 1Σg 1 464
B2 Boron diatomic 0 5Σu 1 503
B2+ Boron diatomic cation 1 2Π 1 527
LiBH4 Lithium borohydride 0 1A1 1 362
B2H4 Diborane(4) D2d 0 1A1 1 702
HBHHBH Diborane(4) C2V 0 1A1 1 541
B2H6 Diborane 0 1Ag 1 322
LiC Lithium Carbide 0 4Σ 1 421
BeC beryllium carbide triplet 0 3Σ- 1 473
BC- boron monocarbide anion -1 3Πu 1 321
BC- boron monocarbide anion -1 1Σg+ 1 288
BC boron monocarbide 0 4Σ- 1 428
BC boron monocarbide 0 2Π 1 257
BC+ boron monocarbide cation 1 3Σ 1 282
BC+ boron monocarbide cation 1 1Σ 1 295
C2- carbon diatomic anion -1 2Σg 1 301
C2 Carbon diatomic 0 1Σg+ 1 555
C2 Carbon diatomic 0 3Πu 1 331
C2 Carbon diatomic 0 3Σg- 1 196
C2 Carbon diatomic 0 1Πu 1 21
C2+ carbon diatomic cation 1 4Σg 1 499
C2+ carbon diatomic cation 1 2Π 1 262
C2H- Ethynyl anion -1 1Σ 1 674
C2H Ethynyl radical 0 2Σ 1 628
C2H+ Ethynyl cation 1 3Π 1 293
C2H+ Ethynyl cation 1 1A' 2 25
C2H+ Ethynyl cation 1 1Σ 1 282
C2H2 Acetylene 0 1Σg 1 843
C2H2+ acetylene cation 1 2Πu 1 290
CCH2 vinylidene 0 1A1 1 290
CCH2 vinylidene 0 3B2 1 438
CH3Li methyl lithium 0 1A1 1 253
CH2BH methyleneborane 0 1A1 1 490
C2H3- vinyl anion -1 1A' 1 487
C2H3 vinyl 0 2A' 1 713
C2H3+ vinyl cation 1 1A1 1 325
C2H3+ vinyl cation 1 1A1 2 219
C2H4- Ethylene anion -1 2B2g 1 299
C2H4- Ethylene anion -1 2Ag 2 460
C2H4 Ethylene 0 1Ag 1 992
C2H4+ Ethylene cation 1 2B3u 1 338
C2H4+ Ethylene cation 1 2B3 2 576
CH3CH methylmethylene 0 3A" 1 318
CH3BH2 methylborane 0 1A' 1 489
C2H5- Ethyl anion -1 1A' 1 374
C2H5 Ethyl radical 0 2A' 1 328
C2H5+ Ethyl cation 1 1A1 1 254
C2H5+ Ethyl cation 1 1A' 2 77
C2H6 Ethane 0 1A1g 1 1035
C2H6 Ethane 0 1A1' 2 365
C2H6+ ethane cation 1 2Bg 1 391
C2H6+ ethane cation 1 2Ag 2 348
C2H6+ ethane cation 1 2A1g 3 321
C2H7+ Ethane, protonated 1 1A 1 331
C2H7+ Ethane, protonated 1 1A1g 2 59
LiN Lithium Nitride 0 3Σ 1 329
LiN Lithium Nitride 0 1Σ 1 276
LiN+ Lithium Nitride cation 1 4Σ 1 331
LiN+ Lithium Nitride cation 1 2Π 1 39
BeN- Beryllium mononitride anion -1 1Σ 1 322
BeN Beryllium mononitride 0 4Σ 1 428
BeN Beryllium mononitride 0 2Π 1 421
BeN+ Beryllium mononitride cation 1 3Σ 1 482
BeN+ Beryllium mononitride cation 1 1Σ 1 493
BN- boron nitride anion -1 2Σ 1 287
BN boron nitride 0 3Π 1 553
BN boron nitride 0 1Σ 1 471
BN+ boron nitride cation 1 2Π 1 289
CN- cyanide anion -1 1Σ 1 511
CN Cyano radical 0 2Σ 1 587
CN+ Cyano cation 1 1Σ 1 305
N2- nitrogen diatomic anion -1 2Πg 1 644
N2 Nitrogen diatomic 0 1Σg 1 1045
N2+ diatomic nitrogen cation 1 2Σg 1 494
HNB hydrogen nitrogen boron 0 2Σ 1 285
HCN- Hydrogen cyanide anion -1 2A' 1 264
HCN Hydrogen cyanide 0 1Σ 1 503
HCN+ hydrogen cyanide cation 1 2Π 1 663
HNC hydrogen isocyanide 0 1Σ 1 302
NNH Dinitrogen monohydride 0 2A' 1 287
NNH+ Dinitrogen monohydride cation 1 1Σ 1 284
HBNH Boranimine 0 1Σ 1 568
H2CN H2CN 0 2B2 1 434
H2CN+ hydrocyanonium cation 1 1A1 1 300
CNH2 CNH2 0 2B2 1 434
CNH2+ CNH2+ 1 1A1 1 283
HCNH HCNH 0 2A' 1 424
HCNH HCNH 0 2A' 2 396
HCNH+ HCNH+ 1 1Σ 1 274
N2H2 (Z)-Diazene 0 1A1 1 445
N2H2 (E)-diazine 0 1Ag 1 535
N2H2+ trans-diazine cation 1 2AG 1 590
CH2NH Methanimine 0 1A' 1 338
CH2NH2+ methyleneamine cation 1 1A1 1 516
N2H4 Hydrazine 0 1A 1 615
N2H4+ hydrazine cation 1 2AG 1 481
CH3NH2 methyl amine 0 1A' 1 577
CH3NH2+ methyl amine cation 1 2A' 1 466
N2H5+ protonated hydrazine 1 1A' 1 495
BH3NH3 borane ammonia 0 1A1 1 255
CH3NH3 methyl ammonium radical 0 2A1 1 601
CH3NH3+ protonated methylamine 1 1A1 1 276
NH3NH3 Ammonia Dimer 0 1Ag 1 536
NH3NH3 Ammonia Dimer 0 1A' 2 412
LiO- lithium oxide anion -1 1Σ 1 287
LiO- lithium oxide anion -1 3Σ 1 318
LiO lithium oxide 0 2Σ 1 579
LiO+ lithium oxide cation 1 3Σ 1 322
LiO+ lithium oxide cation 1 1Σ 1 284
BeO- Beryllium monoxide anion -1 2Σ 1 327
BeO beryllium oxide 0 1Σ 1 440
BeO+ Beryllium monoxide cation 1 2Π 1 474
BO- boron monoxide anion -1 1Σ 1 349
BO boron monoxide 0 2Σ 1 711
BO+ boron monoxide cation 1 1Σ 1 286
CO- carbon monoxide anion -1 2Π 1 745
CO Carbon monoxide 0 1Σ 1 1128
CO Carbon monoxide 0 3Π 1 344
CO+ carbon monoxide cation 1 2Σ 1 468
NO- nitric oxide anion -1 3Σ 1 721
NO- nitric oxide anion -1 1Δ 1 287
NO Nitric oxide 0 2Π 1 1156
NO+ nitric oxide cation 1 1Σ 1 624
O2- oxygen diatomic anion -1 2Π 1 641
O2 Oxygen diatomic 0 3Σg 1 1147
O2 Oxygen diatomic 0 1Δg 1 368
O2 Oxygen diatomic 0 1Σg+ 1 1
O2 Oxygen diatomic 0 1Σu- 1 25
O2+ diatomic oxygen cation 1 2Πg 1 487
LiOH lithium hydroxide 0 1Σ 1 284
BeOH beryllium hydroxide 0 2A' 1 319
BeOH beryllium hydroxide 0 2Σ 2 462
HBO Boron hydride oxide 0 1Σ 1 671
HCO- formyl anion -1 1A' 1 631
HCO Formyl radical 0 2A' 1 340
HCO+ Formyl cation 1 1Σ 1 328
COH+ Carbon Monoxide, protonated 1 1Σ 1 491
HNO- Nitrosyl hydride anion -1 2A" 1 310
HNO Nitrosyl hydride 0 1A' 1 359
HNO+ Nitrosyl hydride cation 1 2A' 1 321
NOH NOH 0 3A" 1 520
NOH+ nitric oxide O-protonated 1 2A' 1 520
HO2- Hydroperoxy anion -1 1A' 1 320
HO2 Hydroperoxy radical 0 2A" 1 666
HO2 Hydroperoxy radical 0 2Π 2 21
HO2+ Hydroperoxy cation 1 3A" 1 550
HO2+ Hydroperoxy cation 1 3Σ 2 30
HO2+ Hydroperoxy cation 1 1A' 1 300
H2CO- formaldehyde anion -1 2A' 1 566
H2CO Formaldehyde 0 1A1 1 846
H2CO+ formaldehyde cation 1 2B2 1 284
HOCH hydroxycarbene 0 1A' 1 366
HOCH hydroxycarbene 0 1A' 2 366
H2NO nitroxide 0 2B1 1 514
H2NO nitroxide 0 2A' 2 510
H2O2 Hydrogen peroxide 0 1A 1 599
H2O2 Hydrogen peroxide 0 1Ag 2 591
H2O2+ Hydrogen peroxide cation 1 2Bg 1 362
H2O2+ Hydrogen peroxide cation 1 2A1 2 426
CH3O- methoxy anion -1 1A1 1 535
CH3O Methoxy radical 0 2A' 1 310
CH3O+ Methoxy cation 1 3A1 1 529
CH2OH Hydroxymethyl radical 0 2A 1 568
CH2OH+ hydroxymethyl cation 1 1A' 1 562
NH2OH hydroxylamine 0 1A' 1 899
NH3O Ammonia Oxide 0 1A1 1 366
H3O2+ hydrogen peroxide, protonated 1 1A' 1 280
CH3OH- Methyl alcohol anion -1 2A' 1 463
CH3OH- Methyl alcohol anion -1 2A' 2 463
CH3OH Methyl alcohol 0 1A' 1 520
CH3OH+ Methyl alcohol cation 1 2A" 1 65
CH3OH+ Methyl alcohol cation 1 2A 2 388
H2OH2O water dimer 0 1A' 1 611
CH3OH2+ Methanol, protonated 1 1A' 1 333
H2ONH3 Water Ammonia Dimer 0 1A' 1 212
H5O2+ Dihydroxonium ion 1 1A 1 567
LiF- lithium fluoride anion -1 2Σ 1 327
LiF lithium fluoride 0 1Σ 1 554
LiF+ lithium fluoride cation 1 2Π 1 331
BeF- Beryllium monofluoride anion -1 1Σ 1 430
BeF Beryllium monofluoride 0 2Σ 1 303
BeF+ Beryllium monofluoride cation 1 1Σ 1 323
BF- Boron monofluoride anion -1 2Π 1 278
BF Boron monofluoride 0 1Σ 1 900
BF+ Boron monofluoride cation 1 2Σ 1 291
CF- carbon monofluoride anion -1 3Σ 1 296
CF- carbon monofluoride anion -1 1Σ 1 285
CF Fluoromethylidyne 0 2Π 1 723
CF+ carbon monofluoride cation 1 1Σ 1 289
NF- nitrogen monofluorine anion -1 2Π 1 281
NF nitrogen fluoride 0 3Σ 1 358
NF nitrogen fluoride 0 1Σ 1 284
NF+ nitrogen monofluoirde cation 1 2Π 1 290
FO- flourine oxide anion -1 1Σ 1 279
FO Oxygen monofluoride 0 2Π 1 614
FO+ fluorine monoxide cation 1 3Σ 1 292
F2- flourine diatomic anion -1 2Σu 1 644
F2 Fluorine diatomic 0 1Σg 1 942
F2+ flourine diatomic cation 1 2Πg 1 305
HCF Fluoromethylene 0 1A' 1 311
HCF Fluoromethylene 0 3A" 1 216
HOF Hypofluorous acid 0 1A' 1 349
F2H+ Fluorine, protonated 1 1A' 1 568
FHF- FHF- -1 1Σg 1 333
FHF FHF 0 2Π 1 24
CH2F fluoromethyl radical 0 2A 1 631
NH2F monofluoroamine 0 1A' 1 286
H2F2 Hydrogen fluoride dimer 0 1Ag 1 193
CD3F methylfluoride-d3 0 1A1 1 390
CH3F Methyl fluoride 0 1A1 1 672
Ne2 Neon dimer 0 1Σg 1 281
Ne2+ Neon dimer cation 1 2Σu 1 479
NaLi- lithium sodium anion -1 2Σ 1 281
NaLi lithium sodium 0 1Σ 1 319
NaLi+ lithium sodium cation 1 2Σ 1 285
NaBe Sodium Beryllium 0 2Σ 1 375
NaO- sodium oxide anion -1 1Σ 1 249
NaO sodium monoxide 0 2Σ 1 571
NaO+ sodium oxide cation 1 3Σ 1 265
NaF- sodium fluoride anion -1 2Σ 1 284
NaF sodium fluoride 0 1Σ 1 577
NaF+ sodium fluoride cation 1 2Σ 1 295
Na2- sodium dimer anion -1 2Σu 1 278
Na2 Sodium diatomic 0 1Σg 1 907
Na2+ sodium dimer cation 1 2Σg 1 566
NaOH sodium hydroxide 0 1Σ 1 273
LiMg Lithium magnesium 0 2Σ 1 377
BeMg Beryllium Magnesium 0 1Σ 1 484
MgO- magnesium oxide anion -1 2Σ 1 274
MgO magnesium oxide 0 1Σ+ 1 313
MgO+ magnesium oxide cation 1 2Π 1 301
MgF- magnesium fluoride anion -1 1Σ 1 285
MgF Magnesium monofluoride 0 2Σ 1 304
MgF+ magnesium fluoride cation 1 1Σ 1 478
NaMg Sodium Magnesium 0 2Σ 1 377
Mg2- magnesium dimer anion -1 2ΠU 1 278
Mg2 Magnesium diatomic 0 1Σg 1 445
Mg2+ magnesium dimer cation 1 2Σu 1 300
MgOH magnesium hydroxide 0 2A' 1 292
BAl Boron Aluminum 0 3Σ 1 586
AlC Aluminum carbide 0 4Σ 1 549
AlN- aluminum mononitride anion -1 2Σ 1 272
AlN Aluminum nitride 0 3Πi 1 415
AlN Aluminum nitride 0 1Σ 1 262
AlN+ aluminum mononitride cation 1 2Π 1 274
AlO- Aluminum monoxide anion -1 1Σ 1 271
AlO Aluminum monoxide 0 2Σ 1 313
AlO+ aluminum monoxide cation 1 1Σ 1 282
AlF- Aluminum monofluoride anion -1 2Π 1 278
AlF Aluminum monofluoride 0 1Σ+ 1 341
AlF+ Aluminum monofluoride cation 1 2Σ 1 290
NaAl Sodium aluminum 0 1Σ 1 595
Al2- aluminum dimer anion -1 4Σg 1 266
Al2 Aluminum diatomic 0 3Σg 1 318
Al2 Aluminum diatomic 0 1Σg 1 261
Al2 Aluminum diatomic 0 5Σu 1 33
Al2+ aluminum dimer cation 1 2Σg 1 275
Al2H6 dialane 0 1AG 1 418
BSi Boron silicide 0 4Σ 1 577
BSi Boron silicide 0 2Σ 1 585
SiC- silicon monocarbide anion -1 2Σg 1 302
SiC silicon monocarbide 0 3Σ 1 546
SiC silicon monocarbide 0 1Σ 1 466
SiC+ silicon monocarbide cation 1 2Π 1 306
SiN- silicon mononitride anion -1 1Σ 1 271
SiN Silicon nitride 0 2Σ 1 299
SiN+ silicon mononitride cation 1 3Π 1 278
SiO- silicon monoxide anion -1 2Π 1 266
SiO Silicon monoxide 0 1Σ 1 343
SiO+ silicon monoxide cation 1 2Σ 1 281
SiF- silicon monofluoride anion -1 3Σ 1 424
SiF- silicon monofluoride anion -1 1Σ 1 32
SiF silicon monofluoride 0 2Π 1 702
SiF+ silicon monofluoride cation 1 1Σ 1 626
Si2- silcon dimer anion -1 2Σg 1 276
Si2 Silicon diatomic 0 3Σg 1 365
Si2 Silicon diatomic 0 1Σg 1 271
Si2+ silcon dimer cation 1 2Π 1 287
SiH3F monofluorosilane 0 1A1 1 312
CH2SiH2 silaethylene 0 1A1 1 259
CH3SiH3 methyl silane 0 1A1 1 302
Si2H6 disilane 0 1Eu 1 296
BP Boron monophosphide 0 3Π 1 517
BP Boron monophosphide 0 1Σ 1 484
CP- carbon monophosphide anion -1 1Σ 1 266
CP Carbon monophosphide 0 2Σ 1 309
CP+ carbon monophosphide cation 1 3Σ 1 261
CP+ carbon monophosphide cation 1 1Σ 1 264
PN- phosphorus nitride anion -1 2Π 1 273
PN Phosphorus mononitride 0 1Σ 1 323
PN+ phosphorus nitride cation 1 2Π 1 282
PO- phosphorus monoxide anion -1 3Σ 1 273
PO Phosphorus monoxide 0 2Π 1 858
PO+ phosphorus monoxide cation 1 1Σ 1 282
PF- phosphorus monofluoride anion -1 2Π 1 277
PF phosphorus monofluoride 0 3Σ 1 316
PF phosphorus monofluoride 0 1Δ 1 266
PF phosphorus monofluoride 0 1Σ 1 24
PF+ phosphorus monofluoride cation 1 2Π 1 284
AlP Aluminum monophosphide 0 3Σ 1 467
AlP Aluminum monophosphide 0 3Π 1 464
AlP Aluminum monophosphide 0 1Σ 1 427
SiP- Silicon monophosphide anion -1 1Σ 1 303
SiP Silicon monophosphide 0 2Π 1 562
SiP+ Silicon monophosphide cation 1 3Σ 1 304
SiP+ Silicon monophosphide cation 1 1Σ 1 271
P2- phosphorus dimer anion -1 2Πg 1 277
P2 Phosphorus diatomic 0 1Σg 1 567
P2+ phosphorus dimer cation 1 2ΠU 1 287
HCP HCP 0 1Σ 1 308
HPO HPO 0 1A' 1 292
HPO+ HPO cation 1 2A' 1 288
CH2PH H2CPH 0 1A' 1 517
H3PO Phosphine oxide 0 1A1 1 440
H2POH Phosphinous acid 0 1A1' 1 411
H2POH Phosphinous acid 0 1A1' 2 411
P2H4 H2PPH2 0 1A 1 297
CH3PH2 Methyl phosphine 0 1A' 1 313
CH3PH3+ methyl phosphine, protonated 1 1A1 1 472
LiS Lithium monosulfide 0 2Π 1 576
LiS+ Lithium sulfide cation 1 3Σ 1 543
BeS- Beryllium monosulfide anion -1 2Σ 1 267
BeS beryllium sulfide 0 1Σ 1 275
BeS+ Beryllium monosulfide cation 1 2Π 1 275
BS- boron monosulfide anion -1 1Σ 1 267
BS boron sulfide 0 2Σ 1 321
BS+ boron monosulfide cation 1 1Σ 1 277
CS- carbon monosulfide anion -1 2Π 1 269
CS carbon monosulfide 0 1Σ 1 368
CS+ carbon monosulfide cation 1 2Σ 1 269
NS- nitrogen sulfide anion -1 3Σ 1 421
NS- nitrogen sulfide anion -1 1Σ 1 266
NS Mononitrogen monosulfide 0 2Π 1 779
NS+ nitrogen sulfide cation 1 1Σ 1 283
SO- sulfur monoxide anion -1 2Π 1 271
SO Sulfur monoxide 0 3Σ 1 560
SO Sulfur monoxide 0 1Σ 1 279
SO+ sulfur monoxide cation 1 2Π 1 281
SF- sulfur monofluoride anion -1 1Σ 1 271
SF Monosulfur monofluoride 0 2Π 1 683
SF+ sulfur monofluoride cation 1 3Σ 1 287
SF+ sulfur monofluoride cation 1 1Σ 1 264
NaS Sodium sulfide 0 2Π 1 504
MgS- magnesium sulfide anion -1 2Σ 1 272
MgS magnesium sulfide 0 1Σ 1 272
MgS+ magnesium sulfide cation 1 2Π 1 286
AlS- aluminum monosulfide anion -1 1Σ 1 269
AlS Aluminum sulfide 0 2Σ 1 318
AlS+ aluminum monosulfide cation 1 1Σ 1 271
SiS- silicon monosulfide anion -1 2Π 1 271
SiS silicon monosulfide 0 1Σ 1 337
SiS+ silicon monosulfide cation 1 2Σ 1 283
PS- phosphorus monosulfide anion -1 3Σ 1 273
PS- phosphorus monosulfide anion -1 1Σ 1 262
PS phosphorus sulfide 0 2Σ 1 633
PS+ phosphorus monosulfide cation 1 1Σ 1 276
S2- sulfur dimer anion -1 2Π 1 271
S2 Sulfur diatomic 0 3Σg 1 377
S2 Sulfur diatomic 0 1Σ 1 265
S2+ sulfur dimer cation 1 2Π 1 353
HBS hydrogen boron sulfide 0 1Σ 1 305
HCS- Thioformyl anion -1 1A' 1 262
HCS- Thioformyl anion -1 3A" 1 43
HCS Thioformyl radical 0 2A' 1 284
HCS Thioformyl radical 0 2Π 2 22
HCS+ Thioformyl cation 1 1Σ 1 300
HNS- HNS- -1 2A 1 325
HNS HNS 0 1A' 1 256
HS2 Thiosulfeno radical 0 2A" 1 437
H2CS Thioformaldehyde 0 1A1 1 638
H2CS+ thioformaldehyde cation 1 2B2 1 532
H2S2 Disulfane 0 1A 1 737
H2S2+ hydrogen disulfide cation 1 2Bg 1 655
CH3S thiomethoxy 0 2A' 1 286
H2CSH+ Thioformaldehyde, protonated 1 1A' 1 541
CH3SH Methanethiol 0 1A' 1 749
CH3SH+ Methanethiol cation 1 2A" 1 559
CH3SH2+ protonated methylsulfide 1 1A' 1 648
LiCl- lithium chloride anion -1 2Σ 1 281
LiCl lithium chloride 0 1Σ 1 564
LiCl+ lithium chloride cation 1 2Π 1 292
BeCl- beryllium monochloride anion -1 1Σ 1 265
BeCl beryllium monochloride 0 2Σ 1 293
BeCl+ beryllium monochloride cation 1 1Σ 1 281
BCl- boron monochloride anion -1 2Π 1 272
BCl boron monochloride 0 1Σ 1 305
BCl+ boron monochloride cation 1 2Σ 1 291
CCl- carbon monochloride anion -1 3Σ 1 265
CCl carbon monochloride 0 2Π 1 310
CCl+ carbon monochloride cation 1 1Σ 1 281
NCl- nitrogen monochloride anion -1 2Π 1 309
NCl nitrogen monochloride 0 3Σ 1 826
NCl nitrogen monochloride 0 1Σ 1 264
NCl+ nitrogen monochloride cation 1 2Π 1 319
ClO- chlorine monoxide anion -1 1Σ 1 258
ClO Monochlorine monoxide 0 2Π 1 390
ClO+ chlorine monoxide cation 1 3Σ 1 280
ClO+ chlorine monoxide cation 1 1Σ 1 265
ClF- clorine monofluoride anion -1 2Σ 1 190
ClF Chlorine monofluoride 0 1Σ+ 1 782
ClF+ clorine monofluoride cation 1 2Π 1 276
NaCl- sodium chloride anion -1 2Σ 1 271
NaCl Sodium Chloride 0 1Σ 1 563
NaCl+ sodium chloride cation 1 2Π 1 289
MgCl- magnesium monochloride anion -1 1Σ 1 274
MgCl magnesium monochloride 0 2Σ 1 287
MgCl+ magnesium monochloride cation 1 1Σ 1 277
AlCl- aluminum monochloride anion -1 2Π 1 268
AlCl Aluminum monochloride 0 1Σ 1 486
AlCl+ aluminum monochloride cation 1 2Σ 1 282
SiCl- silicon monochloride anion -1 3Σ 1 274
SiCl Clorosilylidyne 0 2Π 1 320
SiCl+ silicon monochloride cation 1 1Σ 1 283
PCl- phosphorus monochloride anion -1 2Π 1 281
PCl phosphorus chloride 0 3Σ 1 303
PCl phosphorus chloride 0 1Σ 1 263
PCl+ phosphorus monochloride cation 1 2Π 1 289
SCl- sulfur monochloride anion -1 1Σ 1 275
SCl sulfur monochloride 0 2Π 1 703
SCl+ sulfur monochloride cation 1 3Σg 1 284
SCl+ sulfur monochloride cation 1 1Σ 1 263
Cl2- chlorine diatomic anion -1 2Σu 1 521
Cl2 Chlorine diatomic 0 1Σg 1 1031
Cl2+ chlorine diatomic cation 1 2Πg 1 272
HCCl Chloromethylene 0 1A' 1 366
HCCl Chloromethylene 0 3A" 1 423
HCCl Chloromethylene 0 3Σ 2 26
HOCl hypochlorous acid 0 1A' 1 387
DOCl Hypochlorous acid-d 0 1A' 1 292
Cl2H+ Chlorine, protonated 1 1A' 1 565
NH2Cl chloramine 0 1A' 1 219
CH3Cl Methyl chloride 0 1A1 1 384
CD3Cl methyl chloride d3 0 1A1 1 364
SiH3Cl chlorosilane 0 1A1 1 316
Ar2 Argon dimer 0 1Sg 1 469
Ar2+ Argon dimer cation 1 2Σu 1 505
LiK Lithium Potassium 0 1Σ 1 222
KO Potassium monoxide 0 2Σ 1 302
KO+ Potassium monoxide cation 1 3Σ 1 308
KF Potassium Fluoride 0 1Σ 1 172
NaK Sodium Potassium 0 1Σ 1 220
NaK+ Sodium Potassium dimer cation 1 1 336
KCl Potassium Chloride 0 1Σ 1 172
K2 Potassium dimer 0 1Σg 1 245
KOH Potassium hydroxide 0 1Σ 1 396
CaO Calcium monoxide 0 1Σ 1 208
CaF Calcium monofluoride 0 2Σ 1 205
CaS Calcium sulfide 0 1Σ 1 622
CaCl calcium monochloride 0 2Σ 1 230
Ca2 Calcium dimer 0 1ΣG 1 318
CaOH Calcium monohydroxide 0 2Σ+ 1 194
ScO Scandium monoxide 0 2Σ 1 457
ScF Scandium monofluoride 0 1Σ 1 426
ScF Scandium monofluoride 0 3Δ 1 24
TiN Titanium mononitride 0 2Σ 1 36
TiO Titanium monoxide 0 3Δ 1 463
TiCl Titanium Monochloride 0 4Σ 1 465
VO Vanadium monoxide 0 4Σ- 1 459
CuO Copper Monoxide 0 2Π 1 191
CuF Copper monofluoride 0 1Σ 1 222
CuCl Copper monochloride 0 1Σ 1 214
Cu2 Copper dimer 0 1Σg 1 140
Cu2 Copper dimer 0 1Π 1 2
CuCH3 monomethyl copper 0 1A1 1 173
ZnO zinc monoxide 0 1Σ 1 212
ZnF- Zinc monofluoride anion -1 1Σ 1 41
ZnF Zinc monofluoride 0 2Σ 1 524
ZnF+ Zinc monofluoride cation 1 1Σ 1 2
ZnS Zinc sulfide 0 1Σ+ 1 251
ZnS Zinc sulfide 0 3Π 1 27
ZnCl Zinc monochloride 0 2Σ 1 227
ZnCH2 Zinc methylene 0 3B1 1 221
ZnCH2 Zinc methylene 0 1A1 1 180
ZnCH2 Zinc methylene 0 1A' 2 225
ZnCH3 Zinc monomethyl 0 2A1 1 215
BGa Boron Gallium 0 3Σ 1 501
GaN Gallium mononitride 0 3Π 1 424
GaN Gallium mononitride 0 1Σ 1 360
GaO Gallium monoxide 0 2Σ 1 360
GaF Gallium monofluoride 0 1Σ 1 359
GaF+ Gallium monofluoride cation 1 2Σ 1 519
AlGa Aluminum Gallium 0 3Σ 1 507
AlGa Aluminum Gallium 0 1Σ 1 478
GaP Gallium monophosphide 0 3Σ 1 505
GaP Gallium monophosphide 0 1Σ 1 474
GaCl Gallium monochloride 0 1ΣG 1 353
GaCl+ Gallium monochloride cation 1 2Σ 1 516
Ga2 Gallium diatomic 0 3Piu 1 461
Ga2H6 digallane 0 1AG 1 429
GeC Germanium monocarbide 0 1Σ 1 366
GeO Germanium monoxide 0 1Σ 1 524
GeO+ Germanium monoxide cation 1 2Σ 1 502
GeF Germanium monofluoride 0 2Π 1 366
GeF+ Germanium monofluoride cation 1 1Σ 1 497
GeS Germanium monosulfide 0 1Σ 1 476
GeCl Germanium monochloride 0 2Π 1 349
Ge2 Germanium dimer 0 3Σg 1 353
Ge2 Germanium dimer 0 1ΣG 1 180
GeH3CH3 methyl germane 0 1A1 1 286
AsN Arsenic mononitride 0 1Σ 1 356
AsO Arsenic monoxide 0 2Π 1 283
AsF Arsenic monofluoride 0 3Σ 1 467
AsF Arsenic monofluoride 0 1Δ 1 359
AsF Arsenic monofluoride 0 1Σ 1 24
AsP Arsenic monophosphide 0 1Σ 1 350
AsS Arsenic monosulfide 0 2Π 1 567
AsCl Arsenic monochloride 0 3Σ 1 526
GaAs Gallium arsenide 0 3Π 1 461
GaAs Gallium arsenide 0 1Σ 1 435
As2 Arsenic diatomic 0 1Σg 1 254
CSe- Carbon monoselenide anion -1 2Π 1 255
CSe Carbon monoselenide 0 1Σ 1 258
CSe+ Carbon monoselenide cation 1 2Σ 1 242
NSe Nitrogen monoselenide 0 2Π 1 565
SeO- selenium monoxide anion -1 2Π 1 263
SeO Selenium monoxide 0 3Σ 1 290
SeO Selenium monoxide 0 1? 1 250
SeO+ selenium monoxide cation 1 2Π 1 257
SeF Selenium monofluoride 0 2Π 1 461
PSe Phosphorus monoselenide 0 2Π 1 566
SeS- selenium monosulfide anion -1 2Π 1 255
SeS Selenium monosulfide 0 3Σ 1 261
SeS+ selenium monosulfide cation 1 2Π 1 261
SeCl Selenium monochloride 0 2Π 1 526
AsSe Arsenic monoselenide 0 2Π 1 570
Se2- selenium dimer anion -1 2Π 1 256
Se2 Selenium diatomic 0 3Σg 1 289
Se2 Selenium diatomic 0 1Σg+ 1 240
Se2+ selenium dimer cation 1 2Πg 1 257
CH3SeH Methane selenol 0 1A' 1 269
LiBr- lithium bromide cation -1 2Σ 1 255
LiBr Lithium Bromide 0 1Σ 1 281
LiBr+ lithium bromide anion 1 2Π 1 263
BBr Boron monobromide 0 1Σ 1 353
CBr Carbon monobromide 0 2Π 1 602
NBr nitrogen monobromide 0 3Σ- 1 409
BrO- Bromine monoxide anion -1 1Σ 1 353
BrO Bromine monoxide 0 2Π 1 431
BrF- bromine fluoride anion -1 2Σ 1 255
BrF Bromine monofluoride 0 1Σ 1 284
BrF+ bromine fluoride cation 1 2Π 1 255
NaBr- sodium bromide anion -1 2Σ 1 246
NaBr Sodium Bromide 0 1Σ 1 285
NaBr+ sodium bromide cation 1 2Π 1 252
SiBr Silicon monobromide 0 2Π 1 597
BrCl- bromine chloride anion -1 2Σ 1 257
BrCl Bromine monochloride 0 1Σ 1 283
BrCl+ bromine chloride cation 1 2Π 1 262
KBr Potassium Bromide 0 1Σ 1 170
Br2- bromine diatomic anion -1 2Σu 1 252
Br2 Bromine diatomic 0 1Σg 1 253
Br2+ bromine diatomic cation 1 2Πg 1 262
CHBr bromomethylene 0 1A' 1 322
CHBr bromomethylene 0 3A" 1 345
HOBr Hypobromous acid 0 1A' 1 436
HOBr+ Hypobromous acid cation 1 2A" 1 429
CH2Cl chloromethyl radical 0 2A' 1 312
CH2Cl chloromethyl radical 0 2B1 2 284
CH2Br bromomethyl radical 0 2A' 1 355
CH3Br methyl bromide 0 1A1 1 275
SiH3Br bromosilane 0 1A1 1 452
IF Iodine monofluoride 0 1Σ 1 174
ICl Iodine monochloride 0 1Σ 1 176
IBr Iodine monobromide 0 1Σ 1 176
I2 Iodine diatomic 0 1Σg 1 68
I2+ Iodine diatomic cation 1 2Πg 1 84
CH3I methyl iodide 0 1A1 1 75
Li3 Lithium trimer 0 2B2 1 465
Li3+ Lithium trimer cation 1 1A1' 1 455
C3 carbon trimer 0 1Σg 1 453
C3 carbon trimer 0 1A1 2 366
C3+ carbon trimer cation 1 2Σu 1 315
C3+ carbon trimer cation 1 2B2 2 49
C3H3- Propargyl anion -1 1A' 1 282
C3H3- Propargyl anion -1 1A1 2 25
C3H3 Propargyl radical 0 2B1 1 310
C3H3+ Propargyl cation 1 1A1 1 326
C3H3 cyclopropenyl radical 0 2E" 1 6
C3H3 cyclopropenyl radical 0 2A' 2 433
C3H3+ cyclopropenyl cation 1 1A1 1 296
CH3CCH propyne 0 1A' 1 322
CH2CCH2 allene 0 1A1 1 330
C3H4 cyclopropene 0 1A1 1 317
C3H5 Allyl radical 0 2A2 1 788
C3H5 Allyl radical 0 2A" 2 270
C3H5+ Allyl cation 1 1A1 1 324
CH3CHCH 1-propenyl radical 0 2A' 1 412
C3H6 Cyclopropane 0 1A1' 1 783
CH2CHCH3 Propene 0 1A' 1 772
C3H7 Isopropyl radical 0 2A 1 8
C3H7+ Isopropyl cation 1 1A 1 539
C3H7 n-Propyl radical 0 2A" 1 322
C3H8 Propane 0 1A1 1 649
LiCN lithium cyanide 0 1Σ 1 481
LiCN lithium cyanide 0 1A' 2 480
LiCN lithium cyanide 0 1Σ 3 477
NCN NCN 0 3Σg 1 443
NCN NCN 0 1Σg 1 384
CN2 3H-Diazirin-3-ylidene 0 1A1 1 384
N3- azide anion -1 1ΣG 1 227
N3 azide radical 0 2Πg 1 612
N3+ azide cation 1 3Σg 1 523
N3+ azide cation 1 3Σ 2 531
HCCN cyanomethylene 0 3A" 1 449
HCCN cyanomethylene 0 3Σ 2 442
HN3 hydrogen azide 0 1A' 1 323
HNCNH diiminomethane 0 1A 1 237
CH2NN diazirine 0 1A1 1 242
CH2NN diazomethane 0 1A1 1 282
NH2CN cyanamide 0 1A' 1 227
NH2CN cyanamide 0 1A1 2 428
CH3CN- acetonitrile anion -1 2E 1 303
CH3CN- acetonitrile anion -1 2A' 2 32
CH3CN Acetonitrile 0 1A1 1 321
CH3CN+ Acetonitrile cation 1 2E 1 220
CH3CN+ Acetonitrile cation 1 2A" 2 303
CH3NC methyl isocyanide 0 1A1 1 307
NCNH3+ Cyanamide, protonated 1 1A1 1 450
HNCNH2+ diiminomethane, protonated 1 1A' 1 483
CH3CHN methylmethaniminyl radical 0 2A' 1 412
CH2CHNH vinylazine 0 2A" 1 445
CH2CHNH vinylazine 0 2A" 2 422
NHCHNH2 aminomethanimine 0 1A 1 306
C2H5N Aziridine 0 1A' 1 301
CH2CHNH2 aminoethene 0 1A 1 238
CH2NCH3 N-methylmethanimine 0 1A' 1 251
CH3CHNH ethanimine 0 1A' 1 244
CH3CHNH ethanimine 0 1A' 2 354
C2H5NH+ Protonated Aziridine 1 1A1 1 441
C2H6N+ aziridine, protonated 1 1A1 1 568
NH2CH2NH2 diaminomethane 0 1A1 1 345
NH2CH2NH2 diaminomethane 0 1A 2 24
CH3CH2NH2 Ethylamine 0 1A' 1 342
CH3NHCH3 Dimethylamine 0 1A' 1 322
(CH3)2NH2+ dimethylammonium cation 1 1A1 1 453
CH3CH2NH3+ ethylamine, protonated 1 1A' 1 453
Li2O dilithium oxide 0 1Σg 1 594
Li2O+ dilithium oxide cation 1 2Π 1 409
CCO Dicarbon monoxide 0 3Σ 1 499
CCO Dicarbon monoxide 0 1Π 1 446
BO2- Boron dioxide anion -1 1Σg 1 289
BO2 Boron dioxide 0 2A' 1 304
BO2+ Boron dioxide cation 1 3Σg 1 304
BO2+ Boron dioxide cation 1 1Πg 1 36
NCO- cyanate -1 1Σ 1 251
NCO isocyanato radical 0 2Π 1 293
CNO- fulminate -1 1Σ 1 237
CO2- Carbon dioxide anion -1 2A1 1 317
CO2- Carbon dioxide anion -1 2Πu 2 34
CO2 Carbon dioxide 0 1Σg 1 955
CO2+ Carbon dioxide cation 1 2Πg 1 331
CO2+ Carbon dioxide cation 1 2Π 2 403
N2O- Nitrous oxide anion -1 2A' 1 536
N2O Nitrous oxide 0 1Σ 1 700
N2O+ Nitrous oxide cation 1 2Π 1 334
NO2- Nitrogen dioxide anion -1 1A1 1 316
NO2 Nitrogen dioxide 0 2A1 1 617
NO2+ Nitrogen dioxide cation 1 1ΣG 1 584
O3- Ozone anion -1 2B1 1 315
O3- Ozone anion -1 2 29
O3 Ozone 0 1A1 1 615
O3+ Ozone cation 1 2A1 1 316
HCCO ketenyl radical 0 2Π 1 245
HCCO ketenyl radical 0 2A" 2 205
HNCO Isocyanic acid 0 1A' 1 323
HOCN cyanic acid 0 1A' 1 287
HCNO fulminic acid 0 1Σ 1 477
HCNO fulminic acid 0 1A' 2 422
HOCO Hydrocarboxyl radical 0 1A' 1 700
HOCO Hydrocarboxyl radical 0 1A' 2 690
HOCO+ Hydrocarboxyl cation 1 1A' 1 329
HCOO formate neutral radical 0 2A' 1 431
HCO2- formate anion -1 1A1 1 240
NNOH+ Nitrous Oxide, O-protonated 1 1A' 1 465
HNNO+ Nitrous oxide, N-protonated 1 1A' 1 463
HNNO+ Nitrous oxide, N-protonated 1 1Σ 2 7
HNO2 Nitrous acid 0 1A' 1 322
HNO2+ nitrous acid cation 1 2A' 1 314
O3H+ protonated ozone 1 1A' 1 508
C2H2O Oxirene 0 1A1 1 213
CH2CO Ketene 0 1A1 1 326
CH2CO+ Ketene cation 1 2B1 1 327
HCCOH ethynol 0 1A' 1 292
HCOOH Formic acid 0 1A' 1 364
CH2O2 Dioxirane 0 1A1 1 290
NH2NO Nitrosamide 0 1A 1 450
H2COO dioxymethyl 0 2A' 1 546
H2COO+ dioxymethyl cation 1 2A' 1 537
H2O3 Hydrogen trioxide 0 1A 1 358
CH2BOH hydroxy(methylene)borane 0 1A' 1 482
BH3CO Borane carbonyl 0 1A1 1 480
CH3BO Borane, methyloxo- 0 1A1 1 485
CH3CO- Acetyl anion -1 1A' 1 59
CH3CO Acetyl radical 0 2A' 1 351
CH3CO+ acetyl cation 1 1A1 1 279
CH2CHO Vinyloxy radical 0 2A" 1 274
CHONH2 formamide 0 1A' 1 458
CHONH2 formamide 0 1A 2 399
CH2NOH formaldoxime 0 1A' 1 460
CH3NO nitrosomethane 0 1A' 1 468
CNOH3 1,2-oxaziridine 0 1A 1 470
HOCHNH hydroxymethylimine 0 1A' 1 25
HOCHNH hydroxymethylimine 0 1A' 2 364
HOCHNH hydroxymethylimine 0 1A' 3 398
CH3OO- methylperoxy anion -1 1A' 1 256
CH3OO- methylperoxy anion -1 1A' 2 22
CH3OO methylperoxy radical 0 2A" 1 295
CH3OO+ methylperoxy cation 1 1A' 1 290
CH3OO+ methylperoxy cation 1 1A' 2 25
CH2OOH CH2OOH 0 2A 1 282
CH3CHO Acetaldehyde 0 1A' 1 329
C2H4O Ethylene oxide 0 1A1 1 335
CH2CHOH ethenol 0 1A' 1 289
H2CONH2+ protonated formamide 1 1A' 1 361
H2OH2CO water formaldehyde dimer 0 1A 1 220
CH2(OH)2 methanediol 0 1A 1 345
CH3OOH Methyl peroxide 0 1A 1 250
CH3CH2O Ethoxy radical 0 2A' 1 343
CH3CHOH 1-hydroxy-ethyl radical 0 2A 1 494
CH3CHOH+ acetaldehyde, protonated 1 1A' 1 448
CH2CH2OH 2-hydroxy ethyl radical 0 2A' 1 349
CH2CH2OH 2-hydroxy ethyl radical 0 2A 2 310
C2H4OH+ ethylene oxide, protonated 1 1A' 1 578
CH3OCH2 methoxymethyl radical 0 2A 1 319
CH3CH2OH Ethanol 0 1A' 1 336
CH3OCH3 Dimethyl ether 0 1A1 1 333
H2OCH3OH water methanol dimer 0 1A 1 222
CH3OHH2O methanol water dimer 0 1A' 1 206
FCN Cyanogen fluoride 0 1Σ 1 294
BeF2 Beryllium fluoride 0 1Σg 1 359
CNF iso cyanogen fluoride 0 1Σ 1 543
FCO Carbonyl fluoride 0 2A' 1 472
FCO+ Carbonyl fluoride cation 1 1Σ 1 459
BF2 Boron difluoride radical 0 2A1 1 575
CF2- Difluoromethylene anion -1 2B1 1 319
CF2 Difluoromethylene 0 1A1 1 352
CF2 Difluoromethylene 0 3B1 1 316
CF2+ Difluoromethylene cation 1 2A1 1 335
FNO Nitrosyl fluoride 0 1A' 1 352
NF2 Difluoroamino radical 0 2B1 1 322
NF2+ Difluoroamino cation 1 1A1 1 327
FO2 Dioxygen monofluoride 0 2A" 1 273
F2O Difluorine monoxide 0 1A1 1 332
F3- trifluoride anion -1 1Σg 1 352
F3- trifluoride anion -1 1Σ 2 76
HCCF Fluoroacetylene 0 1Σ 1 299
HCCF+ fluoroacetylene cation 1 2Π 1 303
HFCO formyl fluoride 0 1A' 1 285
HFCO+ formyl fluoride cation 1 2A' 1 460
BHF2 Difluoroborane 0 1A1 1 307
CHF2 difluoromethyl radical 0 2A 1 364
CH2F2 Methane, difluoro- 0 1A1 1 335
CH2CHF Ethene, fluoro- 0 1A' 1 326
CH2CHF+ fluoroethene cation 1 2A" 1 62
C2H5F fluoroethane 0 1A' 1 306
NaCN Sodium Cyanide 0 1Σ 1 475
NaCN Sodium Cyanide 0 1A 2 455
NaCN Sodium Cyanide 0 1Σ 3 458
Na2O disodium monoxide 0 1Σg 1 584
Na2O disodium monoxide 0 1A1 2 581
NaOCH3 Sodium methoxide 0 1A1 1 347
MgF2 Magnesium fluoride 0 1Σg 1 365
Mg(OH)2 Magnesium dihydroxide 0 1Ag 1 25
Mg(OH)2 Magnesium dihydroxide 0 1A 2 329
Mg(OH)2 Magnesium dihydroxide 0 1Σg 3 318
SiO2 silicon dioxide 0 1Σg 1 285
SiF2 Silicon difluoride 0 1A1 1 327
SiF2 Silicon difluoride 0 3B1 1 361
SiF2+ Silicon difluoride cation 1 2A1 1 486
SiH2(CH3)2 dimethylsilane 0 1A1 1 275
PO2- Phosphorus dioxide anion -1 1A1 1 236
PO2 Phosphorus dioxide 0 2A1 1 333
PO2+ Phosphorus dioxide cation 1 1ΣG 1 309
PPO PPO 0 1Σ 1 346
CH3PHCH3 dimethylphosphine 0 1A' 1 468
Li2S dilithium sulfide 0 1ΣG 1 539
Li2S dilithium sulfide 0 1A1 2 542
OCS Carbonyl sulfide 0 1Σ 1 321
OCS+ Carbonyl sulfide cation 1 2Π 1 308
NNS Nitrogen sulfide 0 1Σ 1 415
SCN- thiocyanide anion -1 1Σ 1 217
SCN thiocyanato radical 0 2Π 1 280
SO2- Sulfur dioxide anion -1 2B1 1 295
SO2 Sulfur dioxide 0 1A1 1 799
SO2+ Sulfur dioxide cation 1 2A1 1 304
FNS Thionitrosyl fluoride 0 1A' 1 639
FSN Thiazyl fluoride 0 1A' 1 726
SF2- sulfur difluoride anion -1 2A' 1 399
SF2- sulfur difluoride anion -1 2Π 2 390
SF2 sulfur difluoride 0 1A1 1 269
SF2+ sulfur difluoride cation 1 2B1 1 317
CS2- Carbon disulfide anion -1 2A1 1 422
CS2 Carbon disulfide 0 1Σg 1 326
CS2+ Carbon disulfide cation 1 2Π 1 281
SSO Disulfur monoxide 0 1A' 1 308
SiS2 Silicon disulfide 0 1ΣG 1 515
S3- Sulfur trimer anion -1 2B1 1 359
S3 Sulfur trimer 0 1A1 1 279
S3+ Sulfur trimer cation 1 2B2 1 585
HSCN thiocyanic acid 0 1A' 1 531
SO2H+ protonated sulfur dioxide 1 1A' 1 468
HSSSH trisulfane 0 1A 1 364
HSSSH trisulfane 0 1A' 2 452
C2H4S Thiirane 0 1A1 1 304
CH3CHS Thioacetaldehyde 0 1A' 1 275
CH3CH2SH ethanethiol 0 1A' 1 314
CH3CH2SH ethanethiol 0 1A 2 409
CH3SCH3 Dimethyl sulfide 0 1A1 1 307
FClO chlorosyl fluoride 0 1A' 1 747
ClCN chlorocyanogen 0 1Σ 1 317
ClCO carbonyl monochloride 0 2A' 1 452
ClCO carbonyl monochloride 0 2Σ 2 35
CFCl chlorofluoromethylene 0 1A' 1 540
ClNO Nitrosyl chloride 0 1A' 1 307
OClO- Chlorine dioxide anion -1 1A' 1 615
OClO Chlorine dioxide 0 2B1 1 321
OClO+ Chlorine dioxide cation 1 1A1 1 304
ClOO chloroperoxy radical 0 2A" 1 287
ClOO+ chloroperoxy cation 1 1A' 1 292
ClOF Chlorine hypofluorite 0 1A' 1 744
BeCl2 Beryllium chloride 0 1Σg 1 356
CCl2- dichloromethylene anion -1 2B1 1 294
CCl2 dichloromethylene 0 1A1 1 317
CCl2+ dichloromethylene cation 1 2A1 1 311
ClSO Sulfur chloride oxide 0 2A" 1 672
Cl2O Dichlorine monoxide 0 1A1 1 290
MgCl2 Magnesium dichloride 0 1Σg 1 247
SiCl2 Dichlorosilylene 0 1A1 1 288
ClS2 Sulfur chloride 0 2A" 1 283
SCl2 Sulfur dichloride 0 1A1 1 477
Cl3- trichloride anion -1 1Σg 1 348
HCCCl Chloroacetylene 0 1Σ 1 412
COHCl Formyl chloride 0 1A' 1 292
HOClO Chlorous acid 0 1A 1 260
HOClO Chlorous acid 0 1A' 2 57
BHCl2 Borane, dichloro- 0 1A1 1 286
CHCl2 dichloromethyl radical 0 2B1 1 476
CHCl2 dichloromethyl radical 0 2A' 2 471
CH2FCl fluorochloromethane 0 1A' 1 287
CH2Cl2 Methylene chloride 0 1A1 1 307
SiH2Cl2 dichlorosilane 0 1A1 1 527
CH2CHCl Ethene, chloro- 0 1A' 1 307
CH3OCl methyl hypochlorite 0 1A' 1 272
CH2CH2Cl 2-chloroethyl radical 0 2A' 1 531
CHClCH3 1-chloroethyl radical 0 2A 1 535
CH3CH2Cl Ethyl chloride 0 1A' 1 301
KCN Potassium cyanide 0 1Σ 1 379
KCN Potassium cyanide 0 1Σ 2 358
CaF2 Calcium difluoride 0 1Σg 1 203
CaCl2 Calcium Chloride 0 1Σg 1 294
TiO2 Titanium dioxide 0 1A1 1 426
CuCN Copper cyanide 0 1Σ 1 29
CuCN Copper cyanide 0 3Π 1 28
CuF2 Copper difluoride 0 2Πg 1 458
ZnCN Zinc monocyanide 0 2Σ 1 593
ZnNC Zinc isocyanide 0 2Σ 1 593
ZnF2 Zinc difluoride 0 1ΣG 1 220
ZnF2 Zinc difluoride 0 1A1 2 29
ZnCl2 Zinc dichloride 0 1ΣG 1 174
ZnCl2 Zinc dichloride 0 1A1 2 32
Zn(CH3)2 dimethyl zinc 0 1A1' 1 179
Zn(CH3)2 dimethyl zinc 0 1A1G 2 46
Zn(CH3)2 dimethyl zinc 0 1A1 3 30
GeO2 Germanium dioxide 0 1Σg 1 250
GeF2 Germanium difluoride 0 1A1 1 360
GeS2 Germanium disulfide 0 1ΣG 1 353
GeCl2 Germanium dichloride 0 1A1 1 269
AsO2 Aresenic dioxide 0 2A1 1 396
OCSe Carbonyl selenide 0 1Σ 1 263
SeO2 Selenium dioxide 0 1A1 1 258
SeO2+ Selenium dioxide cation 1 2A1 1 502
CSe2 Carbon diselenide 0 1A1 1 398
CH3SeCH3 dimethylselenide 0 1A1 1 459
BrCN Cyanogen bromide 0 1Σ 1 254
BrNO Nitrosyl bromide 0 1A' 1 267
OBrO OBrO 0 2B1 1 282
BrOCl BrOCl 0 1A' 1 266
CBr2 dibromomethylene 0 1A1 1 495
CBr2 dibromomethylene 0 3B1 1 523
BrOBr Bromine oxide 0 1A1 1 261
HCCBr bromoacetylene 0 1Σ 1 495
COHBr COHBr 0 1A' 1 293
CH2BrF Methane, bromofluoro- 0 1A' 1 460
CH2BrCl Methane, bromochloro- 0 1A' 1 560
CH2Br2 dibromomethane 0 1A1 1 280
C2H3Br vinyl bromide 0 1A' 1 271
C2H5Br Ethyl bromide 0 1A' 1 245
KrF2 Krypton difluoride 0 1ΣG 1 349
ICN Cyanogen iodide 0 1Σ 1 130
INO Nitrosyl iodide 0 1A' 1 125
B4H10 Tetraborane(10) 0 1A1 1 408
C4 Carbon tetramer 0 3Σg 1 308
C4+ Carbon tetramer cation 1 2Πg 1 282
C4H2 Diacetylene 0 1Σg 1 477
C4H2 Diacetylene 0 1AG 2 34
C4H2+ diacetlyene cation 1 2Πg 1 317
C2H3CCH 1-Buten-3-yne 0 1A' 1 301
C4H4 cyclobutadiene 0 1Ag 1 347
C4H4 cyclobutadiene 0 1A1g 2 36
H2CCCCH2 Butatriene 0 1Ag 1 284
CH2CHCHCH2 1,3-Butadiene 0 1Ag 1 281
CH2CHCHCH2 1,3-Butadiene 0 1A 2 328
CHCCH2CH3 1-Butyne 0 1A' 1 411
CH3CCCH3 2-Butyne 0 1A1' 1 283
CH2CCHCH3 1,2-Butadiene 0 1A' 1 301
C4H6 Cyclobutene 0 1A1 1 306
C4H6 1-Methylcyclopropene 0 1A 1 280
C4H6 Methylenecyclopropane 0 1A1 1 305
C4H6 Bicyclo[1.1.0]butane 0 1A1 1 486
CH3CHCHCH2 methylallyl radical 0 2A" 1 393
CH2CHCH2CH3 1-Butene 0 1A 1 267
CH2C(CH3)CH3 1-Propene, 2-methyl- 0 1A1 1 300
CH3CHCHCH3 2-Butene, (Z)- 0 1A1 1 319
C4H8 methylcyclopropane 0 1A' 1 411
CH3CHCHCH3 2-Butene, (E)- 0 1Ag 1 303
C4H8 cyclobutane 0 1A1 1 535
C(CH3)3 Tert-butyl radical 0 2A" 1 283
CH3CHCH2CH3 2-Butyl radical 0 1A 1 272
CH2CH(CH3)2 Isobutyl radical 0 2A' 1 278
CH3CH(CH3)CH3 Isobutane 0 1A1 1 297
CH3CH2CH2CH3 Butane 0 1Ag 1 265
CH3CH2CH2CH3 Butane 0 1A 2 249
Li3N trilithium nitride 0 1A' 1 442
Li3N trilithium nitride 0 1A1 2 422
C2N2 Cyanogen 0 1Σg 1 566
C2N2+ Cyanogen cation 1 2Πg 1 311
HCCCN Cyanoacetylene 0 1Σ 1 272
HCCCN+ Cyanoacetylene cation 1 2Π 1 311
C3H3N acrylonitrile 0 1A' 1 299
C3H3N+ acrylonitrile cation 1 2A" 1 449
CH3N3 methyl azide 0 1A' 1 453
NH2CH2CN Aminoacetonitrile 0 1A' 1 471
NH2CCNH2 Diaminoacetylene 0 1A 1 471
NH2CCNH2 Diaminoacetylene 0 1A1 2 184
CH3NHN2+ methyl azide, protonated 1 1A 1 453
C2H5CN ethyl cyanide 0 1A' 1 55
CH5N3 Guanidine 0 1A 1 317
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A1 1 375
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A 2 25
CH3NNCH3 (E)-1,2-Dimethyldiazene 0 1AG 1 389
CH6N3+ guanidinium 1 1A1' 1 318
CH6N3+ guanidinium 1 1A1 2 321
C3H7N Cyclopropylamine 0 1A' 1 295
C2H8N2 Ethylenediamine 0 1Ag 1 292
CH3NHNHCH3 dimethyl hydrazine 0 1A 1 253
CH3CH(NH2)CH3 2-Propanamine 0 1A' 1 290
N(CH3)3 Trimethylamine 0 1A1 1 300
NH2CH2CH2CH3 1-Propanamine 0 1A' 1 523
C3H7NH3+ n-propylamine, protonated 1 1A' 1 451
C3O Tricarbon monoxide 0 1Σ 1 508
C3O Tricarbon monoxide 0 3A' 1 1
B2O2 Diboron dioxide 0 1Σg 1 280
CO3-- carbonate -2 1A1' 1 235
CO3 Carbon trioxide 0 1A1 1 397
ONNO NO dimer 0 1Ag 1 676
ONNO NO dimer 0 1A1 2 26
ONNO NO dimer 0 1A 3 28
NO3- nitrate anion -1 1A1' 1 479
NO3 Nitrogen trioxide 0 2A1' 1 266
NO3 Nitrogen trioxide 0 2B2 2 52
NO3 Nitrogen trioxide 0 2B2 3 112
NO3+ nitrogen trioxide cation 1 1A1 1 403
NO3+ nitrogen trioxide cation 1 1A1' 2 278
HCO3- bicarbonate anion -1 1A' 1 51
HNO3 Nitric acid 0 1A' 1 303
NH2NO2 nitramide 0 1A' 2 453
C2H2O2 Ethanedial 0 1Ag 1 283
C2H2O2+ Ethanedial cation 1 2AG 1 58
H2CO3 Carbonic acid 0 1A1 1 280
H2NO3+ Nitric Acid, Protonated 1 1A1 1 321
CH3COO- acetate anion -1 1A' 1 231
CH3COO- acetate anion -1 2 25
CH3NO2 Methane, nitro- 0 1A' 1 271
NH2COOH Carbamic acid 0 1A' 1 422
NH2COOH Carbamic acid 0 1A 2 414
CH3ONO Methyl nitrite 0 1A' 1 308
H3BO3 Boric acid 0 1A' 1 249
H3CO3+ carbonic acid, protonated 1 1A' 1 321
CH2CHCHO Acrolein 0 1A' 1 297
C3H4O 2-Propyn-1-ol 0 1A' 1 123
C3H4O Cyclopropanone 0 1A1 1 308
C3H4O Methylketene 0 1A' 1 128
C3H4O allenol 0 1A' 1 269
NH2CONH2 Urea 0 1A 1 445
NH2CONH2 Urea 0 1A' 2 350
NH2CONH2 Urea 0 1A1 3 477
NH2CONH2+ Urea cation 1 2A2 1 72
CH3COOH Acetic acid 0 1A' 1 301
CH3OCHO methyl formate 0 1A' 1 298
CHOCH2OH hydroxy acetaldehyde 0 1A' 1 302
C2H4O2 1,3-dioxetane 0 1Ag 1 247
C2H4O2 1,3-dioxetane 0 2 24
NH3COOH+ protonated Carbamic acid 1 1A' 1 450
NH2COOH2+ Carbamic acid, O-protonated 1 1A 1 455
HCOOHH2O Formic acid water dimer 0 1A 1 213
H2OHCOOH Water formic acid dimer 1 0 1A 1 206
H2OHCOOH Water formic acid dimer 2 0 1A 1 215
HOCH2OOH hydroxy methyl peroxide 0 1A 1 40
CH3COCH2 Acetonyl radical 0 2A" 1 452
CH3CONH2 Acetamide 0 1A' 1 299
CH3CHNOH Acetaldoxime 0 1A' 1 318
CH3CHNOH Acetaldoxime 0 1A' 2 449
HCONHCH3 N-methylformamide 0 1A' 1 450
HCONHCH3 N-methylformamide 0 1A' 3 439
C2H5OO ethylperoxy radical 0 2A' 1 288
CH5N2O+ urea, N-protonated 1 1A' 1 450
H2NCOHNH2+ urea, protonated 1 1A' 1 450
CH3COCH3- acetone anion -1 2A' 1 392
CH3COCH3 Acetone 0 1A1 1 289
CH3COCH3 Acetone 0 1A 2 26
CH3COCH3 Acetone 0 3A" 1 49
C3H6O Propylene oxide 0 1A 1 293
C3H6O 2-Propen-1-ol 0 1A 1 412
C3H6O 2-Propen-1-ol 0 1A' 2 22
CH3CH2CHO Propanal 0 1A' 1 316
C3H6O Oxetane 0 1A1 1 443
C3H6O Oxetane 0 1A' 2 425
C3H5OH Cyclopropanol 0 1A 1 471
C3H6O Acetone enol 0 1A' 1 502
C2H6O2 1,2-Ethanediol 0 1Ag 1 268
CH3OOCH3 dimethylperoxide 0 1Ag 1 249
CH3OOCH3 dimethylperoxide 0 1A 2 76
HOCH2CH2NH2 monoethanolamine 0 1A' 1 25
HOCH2CH2NH2 monoethanolamine 0 1A 2 25
HOCH2CH2NH2 monoethanolamine 0 1A 3 397
CH3CHOHCH3 Isopropyl alcohol 0 1A 1 292
C3H7OH 1-Propanol 0 1A' 1 267
CH3OC2H5 Ethane, methoxy- 0 1A' 1 450
H2OCH3OCH3 water dimethylether dimer 0 1A 1 191
C2F2 difluoroacetylene 0 1Σg 1 291
CF2O Carbonic difluoride 0 1A1 1 313
BF3- Borane, trifluoro- anion -1 2A1 1 269
BF3- Borane, trifluoro- anion -1 2A1 2 295
BF3 Borane, trifluoro- 0 1A' 1 884
BF3+ boron trifluoride cation 1 2A2' 1 298
BF3+ boron trifluoride cation 1 2B2 2 422
FNO2 Nitryl fluoride 0 1A1 1 471
N2F2 Dinitrogen difluoride, (E)- 0 1Ag 1 285
N2F2 (Z)-Difluorodiazene 0 1A1 1 303
FONO Nitrosyl hypofluorite 0 1A' 1 471
CF3- Trifluoromethyl anion -1 1A1 1 480
CF3 Trifluoromethyl radical 0 2A1 1 302
CF3+ Trifluoromethyl cation 1 1A1' 1 481
FOOF Perfluoroperoxide 0 1A 1 322
NF3- Nitrogen trifluoride anion -1 2A1 1 319
NF3- Nitrogen trifluoride anion -1 2A 2 287
NF3 Nitrogen trifluoride 0 1A1 1 315
NF3+ Nitrogen trifluoride cation 1 2A1 1 316
CHF3 Methane, trifluoro- 0 1A1 1 305
NF3H+ protonated nitrogen trifluoride 1 1A1 1 470
CH2CF2 Ethene, 1,1-difluoro- 0 1A1 1 307
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 0 1A1 1 265
C2H2F2 Ethene, 1,2-difluoro-, (E)- 0 1Ag 1 261
CH3COF Acetyl fluoride 0 1A' 1 303
CH3CHF2 Ethane, 1,1-difluoro- 0 1A' 1 302
C2H4F2 1,2-difluoroethane 0 1Ag 1 203
C2H4F2 1,2-difluoroethane 0 1A 2 203
CH2FCH2CH3 1-Fluoropropane 0 1A' 1 5
AlF3 Aluminum trifluoride 0 1A1' 1 909
Al(CH3)3 trimethyl aluminum 0 1A' 1 209
SiF3 Silicon trifluoride radical 0 2A1 1 491
SiF3+ Silicon trifluoride cation 1 1A1' 1 481
SiH(CH3)3 trimethylsilane 0 1A1 1 56
PF3 Phosphorus trifluoride 0 1A1 1 290
P4 Phosphorus tetramer 0 1A1 1 278
P(CH3)3 trimethylphosphine 0 1A1 1 397
SO3- Sulfur trioxide anion -1 2A1 1 289
SO3- Sulfur trioxide anion -1 2A2" 2 289
SO3 Sulfur trioxide 0 1A1' 1 270
SO3+ Sulfur trioxide cation 1 2A2' 1 303
F2SO Thionyl Fluoride 0 1A' 1 404
SF3 Sulfur trifluoride 0 2A' 1 466
SF3 Sulfur trifluoride 0 2B1 2 24
S2N2 Disulfur dinitride 0 1AG 1 743
FSSF Difluorodisulfane 0 1A 1 300
S2F2 Thio-thionyl fluoride 0 1A' 1 319
HSO3 HOSO2 0 2A 1 293
H2SO3 Sulfurous acid 0 1A' 1 22
H2SO3 Sulfurous acid 0 1A' 2 402
NH2CSNH2 Thiourea 0 1A 1 261
C3H6S Thietane 0 1A' 1 286
C3H6S Thiirane, methyl- 0 1A 1 267
CH3CSCH3 Thioacetone 0 1A1 1 340
CH3SOCH3 Dimethyl sulfoxide 0 1A' 1 275
CH2SHCH2SH 1,2-Ethanedithiol 0 1Ag 1 255
CH3SSCH3 Disulfide, dimethyl 0 1A 1 281
CH3CHSHCH3 2-Propanethiol 0 1A' 1 249
C3H7SH 1-Propanethiol 0 1A' 1 248
CH3SCH2CH3 Ethane, (methylthio)- 0 1A' 1 236
COFCl Carbonic chloride fluoride 0 1A' 1 292
ClNO2 Nitryl chloride 0 1A1 1 286
ClONO chlorine nitrite 0 1A' 1 450
ClO3- chlorate anion -1 1A1 1 231
ClO2F Chloryl fluoride 0 1A' 1 745
ClF3 Chlorine trifluoride 0 1A1' 1 517
ClF3 Chlorine trifluoride 0 1A1 2 602
C2Cl2 dichloroacetylene 0 1Σg 1 259
C2Cl2+ dichloroacetylene cation 1 2ΠU 1 312
CCl2O Phosgene 0 1A1 1 288
AlF2Cl Aluminum chloride difluoride 0 1A1 1 262
ClOOCl Dichlorine dioxide 0 1A 1 454
Na2Cl2 Disodium dichloride 0 1Ag 1 229
Cl2CS Thiophosgene 0 1A1 1 378
BCl3 Borane, trichloro- 0 1A1' 1 284
AlFCl2 Aluminum dichloride fluoride 0 1A1 1 265
CCl3- Trichloromethyl anion -1 1A1 1 285
CCl3 Trichloromethyl radical 0 2A1 1 248
CCl3+ Trichloromethyl cation 1 1A1' 1 307
SOCl2 thionyl chloride 0 1A' 1 295
NCl3 nitrogen trichloride 0 1A1 1 576
AlCl3 Aluminum trichloride 0 1A1' 1 268
SiCl3 trichlorosilyl radical 0 2A1 1 248
SiCl3+ trichlorosilyl cation 1 1A1' 1 277
PCl3 Phosphorus trichloride 0 1A1 1 291
S2Cl2 Disulfur dichloride 0 1A 1 248
CHF2Cl difluorochloromethane 0 1A' 1 265
HClO3 Chloric Acid 0 1A' 1 565
HClO3 Chloric Acid 0 1A 2 226
CHFCl2 fluorodichloromethane 0 1A' 1 283
CHCl3 Chloroform 0 1A1 1 283
CDCl3 trichloromethane-d 0 1A1 1 343
SiHCl3 Trichlorosilane 0 1A1 1 284
CHFCHClz (Z)-1-Chloro-2-fluoroethene 0 1A' 1 499
CHFCHCl (E)-1-chloro-2-fluoroethene 0 1A' 1 499
C2H2ClF 1-chloro-1-fluoroethylene 0 1A' 1 499
CH2CCl2 Ethene, 1,1-dichloro- 0 1A1 1 286
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 0 1A1 1 286
CHClCHCl Ethene, 1,2-dichloro-, (E)- 0 1Ag 1 264
CH3COCl Acetyl Chloride 0 1A' 1 285
CH2ClCHO chloroacetaldehyde 0 1A 1 274
CH2ClCHO chloroacetaldehyde 0 1A' 2 248
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 0 1A' 1 447
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 0 1A 2 442
CH3CHFCl Ethane, 1-chloro-1-fluoro- 0 1A 1 252
CH3CHCl2 Ethane, 1,1-dichloro- 0 1A' 1 278
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1Ag 1 256
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1A 2 400
C3H5Cl 1-Propene, 3-chloro- 0 1A 1 254
C3H5Cl 1-chloro-1-propene(Z) 0 1A' 1 274
C3H5Cl 1-chloro-1-propene(E) 0 1A' 1 275
CH2ClCH2OH 2-Chloroethanol 0 1A' 1 449
CH2ClCH2OH2+ 2-chloroethanol, protonated 1 1A 1 449
CH3CHClCH3 Propane, 2-chloro- 0 1A' 1 344
CH2ClCH2CH3 Propane, 1-chloro- 0 1A' 1 237
CH2ClCH2CH3 Propane, 1-chloro- 0 1A 2 223
ScF3 Scandium trifluoride 0 1A1' 1 381
GaF3 Gallium trifluoride 0 1A1' 1 336
GaCl3 Gallium trichloride 0 1A1' 1 346
AsF3 Arsenic trifluoride 0 1A1 1 261
AsCl3 Arsenous trichloride 0 1A1 1 441
As4 Arsenic tetramer 0 1A1 1 341
As(CH3)3 trimethyl arsine 0 1A1 1 207
SeO3 selenium trioxide 0 1A1' 1 334
SeO3 selenium trioxide 0 1A1 2 28
SeOCl2 selenium oxychloride 0 1A' 1 228
BrONO Bromine nitrite 0 1A' 1 269
BrONO Bromine nitrite 0 1A' 2 36
BrF3 Bromine trifluoride 0 1A1 1 256
COBr2 Carbonic dibromide 0 1A1 1 282
BBr3 Boron tribromide 0 1A1' 1 338
NBr3 Nitrogen Tribromide 0 1A1 1 390
PBr3 Phosphorus tribromide 0 1A1 1 352
CHBrF2 Methane, bromodifluoro- 0 1A' 1 277
CHFClBr fluorochlorobromomethane 0 1A 1 460
CHBrCl2 Methane, bromodichloro- 0 1A' 1 283
CHClBr2 Methane, dibromochloro- 0 1A' 1 283
CHBr3 bromoform 0 1A1 1 270
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1Ag 1 259
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1A 2 23
CH3CHBrCH3 i-propyl bromide 0 1A' 1 267
CH3CH2CH2Br n-propyl bromide 0 1A' 1 267
C5H5 cyclopentadienyl radical 0 2E1" 1 189
C5H5 cyclopentadienyl radical 0 2B1 2 342
C5H5- cylopentadienyl anion -1 1A1' 1 252
C5H6 1-Buten-3-yne, 2-methyl- 0 1A' 1 241
C5H6 1,3-Cyclopentadiene 0 1A1 1 273
C5H6 3-Penten-1-yne, (Z)- 0 1A' 1 245
C5H6 3-Penten-1-yne, (E)- 0 1A' 1 242
C5H6 Bicyclo[2.1.0]pent-2-ene 0 1A' 1 262
C5H6 Cyclopropylacetylene 0 1A' 1 256
C5H6 Propellane 0 1A1 1 5
C5H7 cyclopentenyl radical 0 2A2 1 289
C5H7 1,3-pentadienyl radical 0 2B1 1 60
C5H8 1,3-Butadiene, 2-methyl- 0 1A' 1 232
C5H8 Cyclopentene 0 1A' 1 264
C5H8 1,4-Pentadiene 0 1A 1 262
C5H8 1,2-Pentadiene 0 1A' 1 235
C5H8 2,3-Pentadiene 0 1A 1 232
C5H8 1,2-Butadiene, 3-methyl- 0 1A1 1 241
C5H8 1-pentyne 0 1A' 1 284
C5H8 Ethenylcyclopropane 0 1A' 1 411
C5H8 Cyclobutane, methylene- 0 1A' 1 261
C5H8 1,3-Pentadiene, (Z)- 0 1A' 1 322
C5H8 1,3-Pentadiene, (E)- 0 1A' 1 246
C5H8 Spiropentane 0 1A1 1 246
C5H8 Bicyclo[2.1.0]pentane 0 1A' 1 271
CH2CHCH2CH2CH3 1-pentene 0 1A 1 225
CH2CHCH2CH2CH3 1-pentene 0 1A 2 234
C5H10 Cyclopentane 0 1A 1 230
C5H10 2-Butene, 2-methyl- 0 1A' 1 246
C5H10 1-Butene, 2-methyl- 0 1A 1 235
C5H10 2-Pentene, (Z)- 0 1A 1 238
C5H10 2-Pentene, (E)- 0 1A' 1 234
C5H10 Cyclopropane, 1,1-dimethyl- 0 1A1 1 259
C5H11 2-Methylbut-2-yl radical 0 1A 1 245
C5H12 Butane, 2-methyl- 0 1A 1 246
C5H12 Pentane 0 1A1 1 251
C5H12 Propane, 2,2-dimethyl- 0 1A1 1 239
C3H2N2 Malononitrile 0 1A1 1 283
CH2N4 1H-Tetrazole 0 1A' 1 402
C3H3N2- imidizolyl anion -1 1A1 1 398
C3H3N2 imidazolyl radical 0 2B1 1 417
C2H3N3 1H-1,2,4-Triazole 0 1A' 1 252
C4H4N- pyrrolide anion -1 1A1 1 398
C4H4N pyrrolide radical 0 2A2 1 424
C3H4N2 1H-Pyrazole 0 1A' 1 245
C3H4N2 1H-Imidazole 0 1A' 1 513
C3H4N2 4H-Imidazole 0 1A' 1 469
C3H4N2 2H-Imidazole 0 1A1 1 506
C4H5N Pyrrole 0 1A1 1 269
C4H5N (E)-2-Butenenitrile 0 1A' 1 246
C4H5N (Z)-2-Butenenitrile 0 1A' 1 256
C4H5N Cyclopropanecarbonitrile 0 1A' 1 253
C4H5N 3H-pyrrole 0 1A' 1 33
C4H5N 2H-pyrrole 0 1A' 1 34
C4H6N+ pyrrole, protonated 1 1A1 1 453
C4H6N+ pyrrole, beta-protonated 1 1A' 1 468
C4H6N+ pyrrole, alpha-protonated 1 1A' 1 451
C3H6N2 3-Aminopropionitrile 0 1A' 1 242
CH3CH(CH3)CN Propanenitrile, 2-methyl- 0 1A' 1 406
CH3CH2CH2CN Butanenitrile 0 1A' 1 405
C4H9N Pyrrolidine 0 1A' 1 268
C4H9N Cyclobutylamine 0 1A' 1 240
C3H10N2 1,2-Diaminopropane 0 1A 1 238
C(CH3)3NH2 2-Propanamine, 2-methyl- 0 1A 1 234
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 0 1A 1 233
C(NH2)H2CH2CH2CH3 1-Butanamine 0 1A' 1 246
NH(C2H5)2 diethylamine 0 1A' 1 435
CH3C(NH2)HCH2CH3 2-Butanamine 0 1A 1 239
NC4H12+ tetramethyl ammonium cation 1 1A1 1 347
C3O2 Carbon suboxide 0 1ΣG 1 243
C3O2 Carbon suboxide 0 1A1 2 47
C3O2+ Carbon suboxide cation 1 2ΠU 1 322
BeCO3 Beryllium Carbonate 0 1A1 1 453
N2O3 Dinitrogen trioxide 0 1A' 1 277
ONONO Nitrosyl nitrite 0 1A1 1 368
HOONO2 peroxy nitric acid 0 1A 1 357
C3H2O2 Propiolic acid 0 1A' 1 354
CHOCOOH oxo acetic acid 0 1A' 1 277
C3H3NO Isoxazole 0 1A' 1 258
C3H3NO Oxazole 0 1A' 1 404
CH3C(O)OO acetyl peroxy radical 0 1A' 1 44
CH3NO3 Methyl nitrate 0 1A' 1 254
C4H4O Furan 0 1A1 1 258
C4H4O+ Furan cation 1 1A1 1 51
CH3COCCH 3-butyn-2-one 0 1A' 1 5
C3H4O2 β–Propiolactone 0 1A' 1 263
C3H4O2 Methyl glyoxal 0 1A' 1 332
C3H4O2 2-Propenoic acid 0 1A' 1 247
C3H4O2 propanedial 0 1A 1 227
C3H4O2 propenalol 0 1A' 1 228
HOCHCCHOH allenediol 0 1A 1 330
HOCH2COOH Hydroxyacetic acid 0 1A 1 269
HOCH2COOH Hydroxyacetic acid 0 1A 2 28
C2H4O3 trioxolane124 0 1A 1 211
C2H4O3 1,2,3-trioxolane 0 1A' 1 356
CH2CHCONH2 Acrylamide 0 1A 1 240
CH3OCH2CN Methoxyacetonitrile 0 1A' 1 441
CH3OCH2CN Methoxyacetonitrile 0 1A 2 459
H2NCH2COOH Glycine 0 1A' 1 254
CH2CHOCHCH2 Vinyl ether 0 1A1 1 245
CH2CHOCHCH2 Vinyl ether 0 1A 2 319
C4H6O Cyclobutanone 0 1A1 1 265
C4H6O Furan, 2,3-dihydro- 0 1A 1 237
C4H6O Furan, 2,5-dihydro- 0 1A1 1 227
CHOCHCHCH3 2-Butenal 0 1A' 1 255
C4H6O cis-2-butenal 0 1A 1 234
CH3CH2COOH Propanoic Acid 0 1A' 1 351
CH3COOCH3 methyl acetate 0 1A' 1 287
C2H6N2O Urea, methyl- 0 1A 1 235
C3H6O2 1,3-Dioxolane 0 1A 1 135
C3H6O2 1,3-Dioxolane 0 1A' 2 25
C3H6O2 1,3-Dioxolane 0 1A 3 150
C3H7NO dimethylformamide 0 1A' 1 246
C3H7NO dimethylformamide 0 1A 2 39
C3H7NO dimethylformamide 0 1A' 3 27
C3H7NO Propanamide 0 1A' 1 238
CHOCH(CH3)CH3 Propanal, 2-methyl- 0 1A' 1 238
CH3COCH2CH3 2-Butanone 0 1A' 1 97
CH3COCH2CH3 2-Butanone 0 1A 2 183
C2H3OC2H5 Ethene, ethoxy- 0 1A 1 236
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 0 1A 1 237
CHOCH2CH2CH3 Butanal 0 1A' 1 243
C4H8O Cyclobutanol 0 1A' 1 268
C3H8O2 Propylene glycol 0 1A 1 234
C3H8O2 Methane, dimethoxy- 0 1A 1 158
C3H8O2 Methane, dimethoxy- 0 1A1 2 142
C3H8O2 1,3-Propanediol 0 1A1 1 234
C3H8O2 1,3-Propanediol 0 1A 2 46
C3H8O2 Hydroperoxide, 1-methylethyl 0 1A 1 238
C4H10O Ethoxy ethane 0 1A1 1 239
C4H10O 1-Butanol 0 1A' 1 367
C4H10O 1-Butanol 0 1A 2 25
C4H10O+ 1-Butanol cation 1 1A' 1 19
C4H10O Ethanol, 1,1-dimethyl- 0 1A' 1 93
C4H10O Ethanol, 1,1-dimethyl- 0 1A 2 186
C4H10O 1-Propanol, 2-methyl- 0 1A 1 263
C4H10O Methyl propyl ether 0 1A 1 3
C4H10O Propane, 2-methoxy- 0 1A' 1 234
C4H10O 2-Butanol, (.+/-.)- 0 1A 1 236
FNO3 Fluorine nitrate 0 1A' 1 254
BF4- tetrafluoroboron anion -1 1A1 1 239
CF4 Carbon tetrafluoride 0 1A1 1 261
F3NO Nitrogen trifluoride oxide 0 1A1 1 252
C2HF3 Trifluoroethylene 0 1A' 1 259
C2HF3+ Trifluoroethylene cation 1 2A" 1 298
CF3OH trifluoromethanol 0 1A' 1 347
CH3CF3 Ethane, 1,1,1-trifluoro- 0 1A1 1 258
NH3BF3 Amminetrifluoroboron 0 1A1 1 471
MgCO3 Magnesium Carbonate 0 1A1 1 451
SiF4 Silicon tetrafluoride 0 1A1 1 245
SiH3CCl3 (trichloromethyl)silane 0 1A1 1 456
Si(CH3)4 tetramethylsilane 0 1A1 1 233
PO4--- phosphate -3 1A1 1 227
F3PO Phosphoryl fluoride 0 1A1 1 249
PF3CH2 phosphorane, trifluoromethylene- 0 1A' 1 430
CF3PH2 phosphine, (trifluoromethyl)- 0 1A' 1 402
H3PO4 Phosphoric Acid 0 1A 1 286
SO4-- sulfate -2 1A1 1 230
SO2F2 Sulfuryl fluoride 0 1A1 1 319
SF4 Sulfur tetrafluoride 0 1A1 1 267
HSO4- bisulfate anion -1 1A' 1 345
HSO3F Fluorosulfonic acid 0 1A 1 234
H2SO4 Sulfuric acid 0 1A 1 282
C4H4S Thiophene 0 1A1 1 245
CH5N3S Hydrazinecarbothioamide 0 1A 1 223
CH3SO2NH2 methanesulfonamide 0 1A' 1 448
CH2CHSCHCH2 Divinyl sulfide 0 1A 1 233
C4H6S Thiophene, 2,3-dihydro- 0 1A 1 231
C4H6S Thiophene, 2,5-dihydro- 0 1A1 1 263
C2H6O2S Dimethyl sulfone 0 1A1 1 244
CH3SSSCH3 dimethyl trisulfide 0 1A 1 256
C4H8S Thiophene, tetrahydro- 0 1A 1 230
C3H8S2 1,3-Propanedithiol 0 1A1 1 231
C(CH3)3SH 2-Propanethiol, 2-methyl- 0 1A' 1 97
C2H5SC2H5 Diethyl sulfide 0 1A1 1 233
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 0 1A 1 225
CH3CH(SH)CH2CH3 2-Butanethiol 0 1A 1 226
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 0 1A 1 214
ClONO2 Chlorine nitrate 0 1A' 1 275
ClO4- perchlorate anion -1 1A1 1 231
CF3Cl Methane, chlorotrifluoro- 0 1A1 1 256
ClFO3 Perchloryl fluoride 0 1A1 1 241
ClOF3 Chlorine trifluoride oxide 0 1A' 1 442
CF2Cl2 difluorodichloromethane 0 1A1 1 287
CFCl3 Trichloromonofluoromethane 0 1A1 1 251
SO2Cl2 Sulfuryl chloride 0 1A1 1 249
CCl4 Carbon tetrachloride 0 1A1 1 261
CCl4+ Carbon tetrachloride cation 1 2T1 1 11
CCl4+ Carbon tetrachloride cation 1 2B1 2 3
Cl3PO Phosphoryl chloride 0 1A1 1 241
SiCl4 Silane, tetrachloro- 0 1A1 1 244
HClO4 perchloric acid 0 1A 1 376
CHClCCl2 Trichloroethylene 0 1A' 1 243
CHCl2CHO dichloroacetaldehyde 0 1A 1 272
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 0 1A' 1 274
CH3CFCl2 1,1-Dichloro-1-fluoroethane 0 1A' 1 40
CH3CCl3 Ethane, 1,1,1-trichloro- 0 1A1 1 244
CH2ClCHCl2 1,1,2-trichloroethane 0 1A 1 239
SiCl3CH3 methyltrichlorosilane 0 1A1 1 332
C3H5ClO Oxirane, (chloromethyl)- 0 1A 1 227
CH2ClCHClCH3 Propane, 1,2-dichloro- 0 1A 1 233
CH3CCl2CH3 Propane, 2,2-dichloro- 0 1A1 1 240
SiCl2(CH3)2 dichlorodimethylsilane 0 1A1 1 5
CH2CHCHClCH3 1-Butene, 3-chloro- 0 1A 1 230
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A' 1 412
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A 2 439
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 0 1A 1 229
CH2CClCH2CH3 1-Butene, 2-chloro- 0 1A' 1 228
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 0 1A' 1 227
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 0 1A' 1 227
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 0 1A' 1 229
CHClCHCH2CH3 (E)-1-Chloro-1-butene 0 1A 1 226
CH3CHClCH2CH3 Butane, 2-chloro- 0 1A 1 234
CH2ClCH2CH2CH3 Butane, 1-chloro- 0 1A' 1 231
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 0 1A1 1 232
CaCO3 Calcium Carbonate 0 1A1 1 217
CaCO3 Calcium Carbonate 0 1A' 2 26
TiF4 Titanium tetrafluoride 0 1A1 1 405
TiCl4 Titanium tetrachloride 0 1A1 1 198
GeF4 Germanium tetrafluoride 0 1A1 1 213
GeCl4 Germanium Tetrachloride 0 1A1 1 269
H2SeO4 Selenic acid 0 1A 1 325
BrONO2 Bromine nitrate 0 1A' 1 412
CF3Br Bromotrifluoromethane 0 1A1 1 228
CBrClF2 Methane, bromochlorodifluoro- 0 1A' 1 257
CBrCl3 Methane, bromotrichloro- 0 1A1 1 260
CBr2F2 Methane, dibromodifluoro- 0 1A' 1 286
CBr2Cl2 dibromodichloromethane 0 1A1 1 536
CFBr3 fluorotribromomethane 0 1A1 1 426
CBr3Cl tribromochloromethane 0 1A1 1 536
CBr4 Carbon tetrabromide 0 1A1 1 230
SiBr4 Silicon tetrabromide 0 1A1 1 427
CHBrCF2 1-Bromo-2,2-difluoroethylene 0 1A' 1 40
CH3CBr3 1,1,1-tribromoethane 0 1A1 1 313
CF3I trifluoroiodomethane 0 1A1 1 42
C6H2 hexatriyne 0 1Σg 1 417
C6H4 Benzyne 0 1A1 1 253
C6H4 (Z)-Hexa-1,5-diyne-3-ene 0 1A1 1 232
C6H4 (E)-Hexa-1,5-diyne-3-ene 0 1Ag 1 228
C6H5- phenyl anion -1 1A1 1 344
C6H5 phenyl 0 2A1 1 257
C6H6 Benzene 0 1A1g 1 242
C6H6 Benzvalene 0 1A1 1 501
C6H6 Hexa-1,5-diene-3-yne 0 1Ag 1 450
C6H6 2,4-Hexadiyne 0 1A1' 1 205
C6H6 2,4-Hexadiyne 0 1A1G 2 26
C6H6 2,4-Hexadiyne 0 1A1 3 2
C6H6 Trimethylenecycopropane 0 1A' 1 386
C6H6 1,2,4,5-Hexatetraene 0 1Ag 1 25
C6H6 Fulvene 0 1A1 1 240
C6H7+ benzene, protonated 1 1A1 1 457
C6H8 1,3-Cyclohexadiene 0 1A 1 4
C6H8 1,4-Cyclohexadiene 0 1Ag 1 251
C6H8 Bicyclo[3.1.0]hex-2-ene 0 1A 1 219
C6H8 (E)-hexa-1,3,5-triene 0 1Ag 1 225
C6H8 Bicyclo[2.1.1]hex-2-ene 0 1A1 1 220
C6H8 3-Methylenecyclopentene 0 1A 1 219
C6H8 (Z)-hexa-1,3,5-triene 0 1A1 1 225
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 0 1Ag 1 256
C6H8 (Z)-hexa-2,3,4-triene 0 1A1 1 220
C6H8 (E)-hexa-2,3,4-triene 0 1A' 1 441
C6H10 cyclohexene 0 1A 1 231
C6H10 1,5-Hexadiene 0 1Ag 1 421
C6H10 1-Hexyne 0 1A' 1 226
C6H10 Cyclopentene, 1-methyl- 0 1A 1 220
C6H10 2-Hexyne 0 1A' 1 222
C6H10 1-Butyne, 3,3-dimethyl- 0 1A1 1 220
C6H10 3-Hexyne 0 1A1 1 67
C6H10 3-Hexyne 0 1A 2 1
C6H10 Cyclopentene, 3-methyl- 0 1A 1 225
C6H10 Cyclopentene, 4-methyl- 0 1A 1 222
C6H10 2,4-Hexadiene, (E,Z)- 0 1A' 1 223
C6H10 2,4-Hexadiene, (E,E)- 0 1Ag 1 225
C6H10 2,4-Hexadiene, (Z,Z)- 0 1A' 1 221
C6H10 1,4-Hexadiene, (Z)- 0 1A 1 223
C6H10 1,4-Hexadiene, (E)- 0 1A 1 224
C6H10 1,3-Hexadiene, (Z)- 0 1A' 1 224
C6H10 1,3-Hexadiene, (E)- 0 1A' 1 224
C6H10 Bicyclo[3.1.0]hexane 0 1A' 1 259
C6H12 Cyclopentane, methyl- 0 1A 1 219
C6H12 Cyclohexane 0 1A1g 1 229
C6H12 Cyclohexane 0 1A 2 243
C6H12 2,3-dimethylbut-1-ene 0 1A' 1 381
C6H12 hex-1-ene 0 1A' 1 417
C6H12 (E)-3-methylpent-2-ene 0 1A 1 221
C6H12 3-methylenepentane 0 1A 1 90
C6H12 (Z)-3-methylpent-2-ene 0 1A 1 217
C6H12 cis-1,3-dimethylcyclobutane 0 1A1 1 51
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1Ag 1 52
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1A' 2 293
C6H12 (E)-2-Hexene 0 1A' 1 40
C6H12 (E)-2-Hexene 0 1A 2 226
C6H12 (E)-2-Hexene 0 1A' 3 13
C6H12 Ethylcyclobutane 0 1A 1 219
C6H12 (Z)-hex-3-ene 0 1A 1 360
C6H12 (Z)-hex-2-ene 0 1A 1 32
C6H12 (Z)-hex-2-ene 0 1A 2 277
C6H12 (E)-hex-3-ene 0 1AG 1 342
C6H12 cis-1,2-dimethylcyclobutane 0 1A' 1 51
C6H12 cis-1,2-dimethylcyclobutane 0 1A 2 26
C6H12 (1R,2R)-1,2-dimethylcyclobutane 0 1A 1 51
C4H6(CH3)2 1,1-dimethylcyclobutane 0 1A1 1 1
C4H6(CH3)2 1,1-dimethylcyclobutane 0 1A' 2 229
C6H14 Butane, 2,2-dimethyl- 0 1A' 1 228
C6H14 Butane, 2,3-dimethyl- 0 1Ag 1 258
C6H14 Pentane, 3-methyl- 0 1A' 1 225
C6H14 Pentane, 2-methyl- 0 1A 1 225
C6H14 Hexane 0 1Ag 1 232
C4N2 2-Butynedinitrile 0 1Σg 1 238
C4H2N2 Fumaronitrile 0 1Ag 1 413
C2H2N4 sym-tetrazine 0 1Ag 1 250
C3H3N3 1,3,5-Triazine 0 1A1' 1 204
CH3N5 5-Aminotetrazole 0 1A 1 221
C4H4N2 Succinonitrile 0 1Ag 1 241
C4H4N2 Pyridazine 0 1A1 1 237
C4H4N2 1,3-Diazine 0 1A1 1 234
C4H4N2 Pyrazine 0 1Ag 1 282
C2H4N4 1H-Tetrazole, 5-methyl- 0 1A' 1 228
C2H4N4 1H-Tetrazole, 1-methyl- 0 1A' 1 197
C2H4N4 2H-Tetrazole, 2-methyl- 0 1A 1 221
C5H5N Pyridine 0 1A1 1 246
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 0 1A' 1 238
B3N3H6 borazine 0 1A1' 1 248
C5H6N+ Pyridinium 1 1A1 1 432
C4H6N2 1H-Imidazole, 2-methyl- 0 1A' 1 219
C5H7N 1H-Pyrrole, 1-methyl- 0 1A 1 216
C5H7N Cyclobutanecarbonitrile 0 1A' 1 241
C5H7N (E)-3-Pentenenitrile 0 1A 1 226
C5H7N (Z)-2-Pentenenitrile 0 1A 1 222
C5H7N (E)-2-Pentenenitrile 0 1A' 1 223
C5H9N Pentanenitrile 0 1A' 1 228
C5H9N Propanenitrile, 2,2-dimethyl- 0 1A1 1 225
C5H9N 1,2,3,6-Tetrahydropyridine 0 1A 1 214
C5H9N Butanenitrile, 2-methyl- 0 1A 1 222
C5H11N Piperidine 0 1A' 1 194
C5H11N Piperidine 0 1A' 2 221
C5H11N Cyclopentanamine 0 1A' 1 222
C4H12N2 2-Methyl-1,2-propanediamine 0 1A' 1 220
C4H12N2 1,2-Butanediamine 0 1A 1 219
Li2CO3 Lithium Carbonate 0 1A1 1 5
C2O4-- oxalate anion -2 1Ag 1 76
C2O4-- oxalate anion -2 1A1 2 247
N2O4 Dinitrogen tetroxide 0 1Ag 1 234
C2H2O4 Oxalic Acid 0 1Ag 1 442
C2H3NO3 Oxamic acid 0 1A' 1 256
C2H3NO3 Oxamic acid 0 1A' 2 227
C4H4O2 2-Oxetanone, 4-methylene- 0 1A 1 219
C2H4CO3 Ethylene carbonate 0 1A1 1 393
C2H4CO3 Ethylene carbonate 0 1A 2 385
C2H4N2O2 Oxalamide 0 1Ag 1 251
C2H4O4 Formic acid dimer 0 1AG 1 365
C4H5NO Isoxazole, 5-methyl- 0 1A 1 220
C4H5NO 3-Methylisoxazole 0 1A 1 221
C2H5NO3 Nitric acid, ethyl ester 0 1A' 1 349
C5H6O 2-methylfuran 0 1A 1 33
C5H6O 2-methylfuran 0 1A' 2 298
C5H6O 3-Methylfuran 0 1A' 1 302
C4H6O2 2-Propenoic acid, methyl ester 0 1A 1 219
C4H6O2 γ–Butyrolactone 0 1A 1 219
C4H6O2 Crotonic Acid 0 1A' 1 304
C4H6O2 2,3-Butanedione 0 1Ag 1 243
C4H6O2 2,3-Butanedione 0 1A 2 50
C4H6O2 2,3-Butanedione 0 1Ag 3 48
C3H6O3 1,3,5-Trioxane 0 1A1 1 237
C2H6N2O2 Dimethylnitroamine 0 1A 1 217
C2H6N2O2 (E)-Azodioxymethane 0 1Ag 1 229
C2H6N2O2 (E)-Azodioxymethane 0 1AG 2 27
C4H7NO Methacrylamide 0 1A 1 219
C4H7NO 2-Pyrrolidinone 0 1A 1 253
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 0 1A' 1 225
C4H7NO Ethoxyacetonitrile 0 1A' 1 323
HCONH2CN2H4 formamide aminomethanimine dimer 0 1A 1 173
NH2COOC2H5 Urethane 0 1A 1 224
CH3CH(NH2)COOH Alanine 0 1A 1 228
NH2CH2CH2COOH β–alanine 0 1A 1 229
CH3NHCH2COOH Sarcosine 0 1A 1 230
CH3CH(CH3)ONO Isopropyl nitrite 0 1A 1 220
C3H7ONO Propyl nitrite 0 1A' 1 237
C3H7ONO Propyl nitrite 0 1A 2 285
C5H8O 2H-Pyran, 3,4-dihydro- 0 1A 1 224
C5H8O Cyclopentanone 0 1A 1 402
C5H8O Methyl cyclopropyl ketone 0 1A' 1 384
C5H8O Furan, 2,3-dihydro-5-methyl- 0 1A 1 222
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 0 1A 1 452
C4H8O2 1,4-Dioxane 0 1Ag 1 226
C4H8O2 Ethyl acetate 0 1A' 1 32
C4H8O2 Ethyl acetate 0 1A' 2 401
C4H8O2 1,3-Dioxolane, 2-methyl- 0 1A 1 219
C4H8O2 1,3-Dioxane 0 1A' 1 255
C4H8O2 1,3-Dioxane 0 1A 2 2
N(CH3)2CONH2 Urea, N,N-dimethyl- 0 1A 1 220
NH2CONHC2H5 Urea, ethyl- 0 1A 1 219
C4H8O2 Ethene, 1,1-dimethoxy- 0 1A1 1 218
C4H8O2 Butanoic acid 0 1A 1 471
C3H8O3 1,2,3-Propanetriol 0 1A 1 219
C4H9NO Butanamide 0 1A 1 219
C4H9NO Propanamide, 2-methyl- 0 1A 1 218
C5H10O 2-methylbutyraldehyde 0 1A 1 407
C5H10O 3-Pentanone 0 1A1 1 212
C5H10O Cyclopentanol 0 1A 1 220
C5H10O 2-Pentanone 0 1A' 1 88
C5H10O 2-Pentanone 0 1A 2 127
C5H10O Pentanal 0 1A' 1 229
C5H10O 2H-Pyran, tetrahydro- 0 1A' 1 226
C5H10O 2-Butanone, 3-methyl- 0 1A 1 214
C5H10O Oxetane, 3,3-dimethyl- 0 1A' 1 219
C4H10O2 1,3-Butanediol 0 1A 1 223
C4H10O2 1,4-Butanediol 0 1Ag 1 229
C4H10O2 Ethane, 1,2-dimethoxy- 0 1Ag 1 225
C4H10O2 1,1-Dimethoxyethane 0 1A' 1 221
C4H11NO Diethylhydroxylamine 0 1A' 1 221
C5H12O 1-Pentanol 0 1A' 1 227
C5H12O 1-Butanol, 3-methyl- 0 1A' 1 224
C5H12O 1-Butanol, 2-methyl- 0 1A 1 221
C5H12O 3-Pentanol 0 1A 1 222
C5H12O 2-Butanol, 3-methyl- 0 1A 1 220
C5H12O Butane, 1-methoxy- 0 1A' 1 222
C5H12O Propane, 1-ethoxy- 0 1A' 1 225
C5H12O Propane, 2-methoxy-2-methyl- 0 1A' 1 222
C5H12O 2-Pentanol 0 1A 1 219
CF3CN Acetonitrile, trifluoro- 0 1A1 1 237
CF3CN+ Acetonitrile, trifluoro- cation 1 2A' 1 52
B2F4 Diboron tetrafluoride 0 1AG 1 155
B2F4 Diboron tetrafluoride 0 1A1 2 98
B2F4 Diboron tetrafluoride 0 1A 3 45
C2F4 Tetrafluoroethylene 0 1Ag 1 242
C2F4+ Tetrafluoroethylene cation 1 2B3u 1 50
CF3OF Trifluoromethylhypofluorite 0 1A' 1 424
CF3CHO trifluoroacetaldehyde 0 1A' 1 264
CHF2CHF2 1,1,2,2-tetrafluoroethane 0 1AG 1 338
CF3CH2F 1,1,1,2-tetrafluoroethane 0 1A' 1 236
CF3COOH trifluoroacetic acid 0 1A' 1 325
Na2CO3 Sodium Carbonate 0 1A1 1 334
PF5 Phosphorus pentafluoride 0 1A1' 1 228
MgSO4 Magnesium Sulfate 0 1A1 1 459
SF5 Sulfur pentafluoride 0 2A1 1 388
SF5 Sulfur pentafluoride 0 2A' 2 24
SF5+ pentafluoro sulfur cation 1 1A1' 1 454
C3H4O2S 2H-Thiete-1,1-dioxide 0 1A' 1 212
C2H4N2S2 Ethanedithioamide 0 1AG 1 445
C2H4N2S2 Ethanedithioamide 0 1A 2 1
C3H4S3 1,3-Dithiolane-2-thione 0 1A 1 210
C4H5NS 4-Methylthiazole 0 1A 1 208
C5H6S Thiophene, 2-methyl- 0 1A' 1 210
C5H6S Thiophene, 3-methyl- 0 1A' 1 214
C4H6OS Dihydro-3-(2H)-thiophenone 0 1A 1 212
C4H6OS Dihydro-2-(3H)-thiophenone 0 1A 1 212
C4H6OS Vinyl sulfoxide 0 1A' 1 240
C4H6OS 4,5-dihydrothiophene-3-ol 0 1A 1 71
C4H6OS 2,5-dihydrothiophene-3-ol 0 1A 1 71
C4H6OS 4,5-dihydrothiophene-2-ol 0 1A 1 71
C4H6OS 2,3-dihydrothiophene-2-ol 0 1A 1 71
CH6N4S Carbonothioic dihydrazide 0 1A 1 207
C2H6O3S Sulfurous acid, dimethyl ester 0 1A' 1 213
C3H6S3 1,3,5-Trithiane 0 1A1 1 460
C3H6S3 Carbonotrithioic acid, dimethyl ester 0 1A1 1 211
C4H8OS s-Ethyl thioacetate 0 1A 1 209
C3H8O2S (Methylsulfonyl)ethane 0 1A 1 212
C5H10S 2H-Thiopyran, tetrahydro- 0 1A' 1 242
C5H10S Cyclopentanethiol 0 1A 1 212
C5H10S Thiophene, tetrahydro-2-methyl- 0 1A 1 212
C5H10S Thiophene, tetrahydro-3-methyl- 0 1A 1 210
C5H10S 3-Ethylthio-1-propene 0 1A' 1 211
C4H10OS Diethyl sulfoxide 0 1A 1 208
C4H10S2 1,4-Butanedithiol 0 1Ag 1 214
C5H12S 1-Pentanethiol 0 1A' 1 212
C5H12S 1-Butanethiol, 3-methyl- 0 1A' 1 210
C5H12S Butane, 1-(methylthio)- 0 1A' 1 209
C5H12S 1-Propanethiol, 2,2-dimethyl- 0 1A' 1 157
C5H12S 2-Butanethiol, 2-methyl- 0 1A 1 209
C5H12S 1-Butanethiol, 2-methyl- 0 1A 1 209
C5H12S 2-Butanethiol, 3-methyl- 0 1A 1 210
C5H12S Ethyl propyl sulfide 0 1A' 1 209
C5H12S Propane, 2-(ethylthio)- 0 1A' 1 210
C5H12S Propane, 2-methyl-2-(methylthio)- 0 1A' 1 213
ClCOClCO Oxalyl chloride 0 1AG 1 447
ClF5 chlorinepentafluoride 0 1A1 1 248
ClF5 chlorinepentafluoride 0 1A1' 2 28
CF2CCl2 difluorodichloroethylene 0 1A1 1 450
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 0 1A1 1 450
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 0 1AG 1 450
B2Cl4 Diboron tetrachloride 0 1A1 1 432
B2Cl4 Diboron tetrachloride 0 1A 2 27
C2Cl4 Tetrachloroethylene 0 1Ag 1 229
PCl5 Phosphorus pentachloride 0 1A1' 1 232
CCl3CHO trichloroacetaldehyde 0 1A' 1 272
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 0 1AG 1 438
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 0 1A' 1 272
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 0 1A 1 437
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 0 1A' 1 437
C4H3ClO Furan, 2-chloro 0 1A' 1 415
C4H3ClO Furan,3-chloro 0 1A' 1 415
C3H5ClO2 Carbonochloridic acid, ethyl ester 0 1A 1 208
C3H5Cl3 Propane, 1,2,3-trichloro- 0 1A' 1 213
C4H8Cl2 1,4-Dichlorobutane 0 1Ag 1 221
C4H8Cl2 Butane, 1,2-dichloro- 0 1A 1 210
C4H8Cl2 Butane, 1,3-dichloro- 0 1A 1 214
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 0 1A 1 4
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 0 1Ag 1 211
C4H9ClO 1-Chloro-2-ethoxyethane 0 1A' 1 209
C5H11Cl Pentane, 1-chloro- 0 1A' 1 221
SOF4 Sulfur tetrafluoride oxide 0 1A1 1 473
AsF5 Arsenic pentafluoride 0 1A1' 1 251
BrF5 bromine pentafluoride 0 1A1 1 226
C6H5CH2 benzyl radical 0 2B1 1 243
C7H7 cycloheptatrienyl radical 0 2A2 1 350
C7H7 cycloheptatrienyl radical 0 2A" 2 26
C7H7+ cycloheptatrienyl cation 1 1A1' 1 46
C6H5CH3 toluene 0 1A' 1 233
C7H8 Norbornadiene 0 1A1 1 237
C7H12 Norbornane 0 1A1 1 255
C7H14 cycloheptane 0 1A 1 322
C7H16 heptane 0 1A1 1 230
C7H16 3-methylhexane 0 1A 1 176
C7H16 2-methylhexane 0 1A 1 223
C6H7N 2-Methylpyridine 0 1A' 1 46
C6H5NH2 aniline 0 1A' 1 202
C6H13N cyclohexanamine 0 1A 1 218
C6H13N 2-Methylpiperidine 0 1A 1 209
C6H15N triethylamine 0 1A 1 275
N2O5 Dinitrogen pentoxide 0 1A' 1 66
N2O5 Dinitrogen pentoxide 0 2 72
C4H2O3 Maleic Anhydride 0 1A1 1 201
C5H4O2 4-Cyclopentene-1,3-dione 0 1A1 1 248
C5H4O2 furfural 0 1A' 1 243
C5H4O2 furfural 0 1A' 2 235
C6H5O phenoxy radical 0 2B1 1 247
C5H5NO 3-Pyridinol 0 1A' 1 98
C5H5NO 2-Pyridinol 0 1A' 1 103
C5H5NO 4-Pyridinol 0 1A' 1 103
C5H5NO 3(2H)-Pyridinone 0 1A' 1 98
C5H5NO 3(6H)-Pyridinone 0 1A' 1 103
C5H5NO 3(4H)-Pyridinone 0 1A' 1 103
C5H5NO 2(5H)-Pyridinone 0 1A' 1 103
C5H5NO 2(3H)-Pyridinone 0 1A 1 103
C5H5NO 4(3H)-Pryidinone 0 1A' 1 103
C5H5NO 4(1H)-Pryidinone 0 1A' 1 102
C5H5NO 2(1H)-Pyridinone 0 1A' 1 104
C6H5OH phenol 0 1A' 1 220
C6H6O 2,5-Cyclohexadienone 0 1A1 1 398
C6H6O 2,5-Cyclohexadienone 0 1A' 2 2
C6H6O 2,4-Cyclohexadienone 0 1A 1 70
HO2CCHNH2CH2OH Serine 0 1A 1 341
C5H8O2 Acetylacetone 0 1A 1 361
C6H10O cyclohexanone 0 1A' 1 227
C6H12O hexanal 0 1A' 1 5
C3H7OC3H7 di-n-propyl ether 0 1A1 1 270
C3H7OC3H7 di-n-propyl ether 0 1A 2 278
CF3COO- trifluoro acetate anion -1 1A' 1 450
CF3COF trifluoroacetyl fluoride 0 1A' 1 404
CF3CHF2 pentafluoroethane 0 1A' 1 465
C6H5F Fluorobenzene 0 1A1 1 233
PF6- Hexafluorophosphate ion -1 1A1G 1 474
PF6 Hexafluorophosphate neutral 0 2B2 1 467
SF6 Sulfur Hexafluoride 0 1A1G 1 248
CF3COCl trifluoroacetyl chloride 0 1A' 1 37
SF5Cl sulfur chloropentafluoride 0 1A1 1 459
CF3CHFCl 1,1,1,2-tetrafluorochloroethane 0 1A 1 40
CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 0 1A' 1 40
C6H5Cl chlorobenzene 0 1A1 1 244
SeF6 Selenium hexafluoride 0 1A1G 1 381
C6H5Br bromobenzene 0 1A1 1 210
C8H6 Calicene 0 1A1 1 362
C8H6 Pentalene 0 1Ag 1 286
C6H5CCH phenylacetylene 0 1A1 1 236
C8H6 benzocyclobutadiene 0 1A1 1 287
C6H5CHCH2 Styrene 0 1A' 1 232
C8H8 cubane 0 1A1G 1 240
C8H8 cyclooctatetraene 0 1A1 1 212
C6H5CH2CH3 Ethylbenzene 0 1A' 1 229
CH3C6H4CH3 paraxylene 0 1Ag 1 18
CH3C6H4CH3 meta-xylene 0 1A' 1 50
C8H14 Bicyclo[2.2.2]octane 0 1A1' 1 346
C8H14 Bicyclo[2.2.2]octane 0 1A1 2 223
C8H16 cyclooctane 0 1A1 1 352
C8H16 cyclooctane 0 1A 2 40
C8H18 Octane 0 1AG 1 185
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 1 334
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 2 26
C6H5CN phenyl cyanide 0 1A1 1 217
C6H12N2 Triethylenediamine 0 1A1' 1 244
C6H12N2 Triethylenediamine 0 1A1 2 236
C6H4O2 parabenzoquinone 0 1Ag 1 245
C4H4N2O2 Uracil 0 1A' 1 39
C6H5NO nitrosobenzene 0 1A' 1 5
C6H5CHO benzaldehyde 0 1A' 1 224
C6H5OCH3 Anisole 0 1A' 1 238
C5H9NO2 Proline 0 1A 1 355
C6H12O2 Hexanoic acid 0 1A1 1 236
C6H12O2 Methyl pivalate 0 1A 1 215
C4F4 tetrafluorcyclobutadiene 0 1A1G 1 349
C4F4 tetrafluorcyclobutadiene 0 1AG 2 332
C2F6 hexafluoroethane 0 1A1g 1 264
C6H4F2 orthodifluorobenzene 0 1A1 1 246
C6H4F2 metadifluorobenzene 0 1A1 1 2
C6H4F2 1,4-difluorobenzene 0 1Ag 1 250
S8 Octasulfur 0 1A1 1 233
CF3CF2Cl pentafluorochloroethane 0 1A' 1 274
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 0 1Ag 1 272
CF3CFCl2 1,1-Dichlorotetrafluoroethane 0 1A' 1 39
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 0 1A 1 194
C2Cl6 hexachloroethane 0 1A1g 1 176
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 0 1AG 1 455
C6H4Cl2 1,2-dichlorobenzene 0 1A1 1 389
C6H4Cl2 1,3-dichlorobenzene 0 1A1 1 352
C9H8 Indene 0 1A' 1 281
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 0 1A1 1 301
C9H12 n-propyl benzene 0 1A' 1 266
C9H20 Nonane 0 1A1 1 370
C(CN)4 tetracyanomethane 0 1A1 1 374
C5H4N4 purine 0 1A 1 256
C8H7N Indole 0 1A' 1 199
C3H3N3O3 cyanuric acid 0 1A1' 1 368
C6H5NO2 Nitrobenzene 0 1A1 1 228
C6H5COOH benzoic acid 0 1A' 1 251
CH3COC6H5 acetophenone 0 1A 1 284
CH3COC6H5 acetophenone 0 1A' 2 37
C6H3F3 Benzene trifluoride 123 0 1A1 1 312
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 0 1A1' 1 284
C10H8 naphthalene 0 1Ag 1 474
C10H8 Azulene 0 1A1 1 395
C10H8 Azulene 0 1A' 2 25
C10H16 adamantane 0 1A1 1 224
C10H22 Decane 0 1AG 1 340
C6N4- tetracyanoethylene anion -1 2B2G 1 368
C6N4 Tetracyanoethylene 0 1AG 1 282
C4F6 perfluorobutadiene 0 1Ag 1 297
C4F6 perfluorobutadiene 0 1A 2 291
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 0 1A' 1 252
C3F8 perfluoropropane 0 1A1 1 217
Fe(CO)5 Iron pentacarbonyl 0 1A1 1 33
Fe(CO)5 Iron pentacarbonyl 0 1A1' 2 34
Fe(C5H5)2 ferrocene 0 1A1' 1 43
Fe(C5H5)2 ferrocene 0 1A1g 2 30
C12H8 Acenaphthylene 0 1A1 1 34
C12H8 biphenylene 0 1Ag 1 426
C12H10 biphenyl 0 1A 1 195
C12H10 Heptalene 0 1A 1 269
C6H12O6 Inositol 0 1A1G 1 304
C6F6 hexafluorobenzene 0 1A1G 1 187
C14H10 Phenanthrene 0 1A1 1 33
C14H10 Anthracene 0 1Ag 1 185
C14H14 Bibenzyl 0 1A 1 16
C12H10N2 azobenzene 0 1AG 1 311
C6H5COC6H5 benzophenone 0 1A1 1 5
C6H5COC6H5 benzophenone 0 1A 2 5
C16H10 Pyrene 0 1Ag 1 266
C19H16 Triphenylmethane 0 1A 1 5
C24H12 Coronene 0 1A1G 1 285
C60 Buckminsterfullerene 0 1AG 1 24