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Calculations completed by molecule.

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19 02 08 15 33
molecule name charge state conformation calculations
H- Hydrogen atom anion -1 2S 1 618
H Hydrogen atom 0 1S 1 853
H+ Hydrogen atom cation 1 1 425
D- Deuterium atom anion -1 2S 1 24
D Deuterium atom 0 1S 1 209
D+ Deuterium atom cation 1 1 25
H2- hydrogen diatomic anion -1 2Σu+ 1 625
H2 Hydrogen diatomic 0 1Σg 1 955
H2+ Hydrogen cation 1 2Σg+ 1 555
D2 Deuterium diatomic 0 1Σg 1 333
HD Deuterium hydride 0 1Σg 1 313
H3+ hydrogen trimer cation 1 1A1' 1 248
He- Helium atom anion -1 2S 1 51
He Helium atom 0 1S 1 908
He Helium atom 0 3S 1 652
He+ Helium atom cation 1 2S 1 655
HeH Helium hydride 0 2Σ 1 51
HeH+ Helium hydride cation 1 1Σ 1 604
He2+ helium diatomic cation 1 2Σu 1 611
Li- Lithium atom anion -1 1S 1 592
Li Lithium atom 0 2S 1 911
Li+ Lithium atom cation 1 1S 1 490
LiH- lithium hydride anion -1 2Σ 1 76
LiH Lithium Hydride 0 1Σ 1 910
LiH+ lithium hydride cation 1 2Σ 1 578
Be- Beryllium atom anion -1 2P 1 58
Be Beryllium atom 0 1S 1 840
Be+ Beryllium atom cation 1 2S 1 548
BeH- berylium monohydride anion -1 1Σ 1 292
BeH beryllium monohydride 0 2Σ 1 606
BeH+ beryllium monohydride cation 1 1Σ 1 306
BeH2 beryllium dihydride 0 1Σg 1 450
BeH2+ Beryllium dihydride cation 1 2Σ 1 405
BeH2+ Beryllium dihydride cation 1 2Σu 2 374
BeH2+ Beryllium dihydride cation 1 2B2 3 597
B- Boron atom anion -1 3P 1 59
B- Boron atom anion -1 1D 1 30
B Boron atom 0 2P 1 956
B Boron atom 0 4P 1 777
B+ Boron atom cation 1 1S 1 792
BH- boron monohydride anion -1 2Π 1 80
BH- boron monohydride anion -1 4Σ 1 397
BH Boron monohydride 0 1Σ 1 596
BH Boron monohydride 0 3Π 1 508
BH+ boron monohydride cation 1 2Σ 1 85
BH2- boron dihydride anion -1 3B1 1 395
BH2- boron dihydride anion -1 1A1 1 386
BH2 boron dihydride 0 2A1 1 353
BH2+ Boron dihydride cation 1 1Σg 1 377
BH3- boron trihydride anion -1 2A2" 1 49
BH3- boron trihydride anion -1 2A1 2 40
BH3 boron trihydride 0 1A1' 1 497
BH3+ boron trihydride cation 1 2E' 1 285
BH3+ boron trihydride cation 1 2B2 2 639
BH3+ boron trihydride cation 1 2A1 3 609
BH4- borohydride anion -1 1A1 1 640
BH4 borohydride 0 2B2 1 521
BH4 borohydride 0 2B2 2 20
C- Carbon atom anion -1 4S 1 63
C- Carbon atom anion -1 2D 1 485
C Carbon atom 0 3P 1 1157
C Carbon atom 0 1D 1 746
C+ Carbon atom cation 1 2P 1 535
CH- methylidyne anion -1 3Σ 1 91
CH Methylidyne 0 2Π1/2 1 267
CH Methylidyne 0 4Σ- 1 262
CH+ Methylidyne cation 1 1Σ 1 293
CH2- methylene anion -1 2B1 1 704
CH2 Methylene 0 3B1 1 611
CH2 Methylene 0 3Σg 2 494
CH2 Methylene 0 1A1 1 483
CH2+ methylene cation 1 2A1 1 545
CH2+ methylene cation 1 2Π 2 502
CH3- methyl anion -1 1A1 1 604
CH3 Methyl radical 0 2A1 1 737
CH3+ methyl cation 1 1A1' 1 535
CH4- Methane anion -1 2A1 1 479
CH4- Methane anion -1 2A1 2 354
CH4 Methane 0 1A1 1 1064
CH4+ Methane cation 1 2B1 1 69
CH4+ Methane cation 1 2T2 2 249
CH4+ Methane cation 1 2B2 3 244
CD4 methane-d4 0 1A1 1 369
CH3D methane-d 0 1A1 1 369
CH2D2 methane-d2 0 1A1 1 369
CHD3 methane-d3 0 1A1 1 369
N- Nitrogen atom anion -1 3S 1 59
N Nitrogen atom 0 4S 1 1017
N Nitrogen atom 0 2D 1 520
N+ Nitrogen atom cation 1 3P 1 554
NH- Imidogen anion -1 2Π 1 82
NH Imidogen 0 3Σ- 1 354
NH Imidogen 0 1Δ 1 1
NH Imidogen 0 1Σ+ 1 279
NH+ imidogen cation 1 2Π 1 92
NH2- amino anion -1 1A1 1 288
NH2 Amino radical 0 2B1 1 788
NH2+ Amino cation 1 3B1 1 619
NH2+ Amino cation 1 1A1 1 590
ND2 Amidogen-d2 0 2B1 1 361
NH3- Ammonia anion -1 2A1 1 516
NH3 Ammonia 0 1A1 1 1093
NH3+ ammonia cation 1 2A2" 1 509
ND3 Ammonia-d3 0 1A1 1 332
NH4+ ammonium cation 1 1A1 1 528
O- Oxygen atom anion -1 2P 1 63
O Oxygen atom 0 3S 1 846
O+ Oxygen atom cation 1 4S 1 556
OH- hydroxide anion -1 1Σ 1 621
OH Hydroxyl radical 0 2Π 1 1156
OH+ hydoxyl cation 1 3Σ 1 734
OH+ hydoxyl cation 1 3Π 1 35
OH+ hydoxyl cation 1 1Σ 1 284
DO Hydroxyl-d 0 2Π 1 270
H2O- water anion -1 2A1 1 708
H2O- water anion -1 2A' 2 688
H2O Water 0 1A1 1 1207
H2O+ water cation 1 2B1 1 645
D2O Deuterium oxide 0 1A1 1 361
HDO Water-d1 0 1A1 1 676
H3O+ hydronium cation 1 1A1 1 538
F- Fluorine atom anion -1 1S 1 658
F Fluorine atom 0 2P 1 1017
F+ Fluorine atom cation 1 3S 1 920
F+ Fluorine atom cation 1 1D 1 535
HF- hydrogen fluoride anion -1 2Σ 1 84
HF Hydrogen fluoride 0 1Σ 1 947
HF+ hydrogen fluoride cation 1 2Π 1 95
DF Hydrofluoric acid-d 0 1Σ 1 383
H2F+ dihydrogen fluoride cation 1 1A1 1 240
Ne- Neon atom anion -1 2S 1 58
Ne Neon atom 0 1S 1 881
Ne Neon atom 0 [3/2] 1 657
Ne+ Neon atom cation 1 2P 1 503
NeH neon hydrogen 0 2Σ 1 439
NeH+ neon hydrogen cation 1 1Σ 1 287
Na- Sodium atom anion -1 1S 1 280
Na Sodium atom 0 2S 1 751
Na+ Sodium atom cation 1 1S 1 477
NaH- sodium hydride anion -1 2Σ 1 262
NaH sodium hydride 0 1Σ 1 475
NaH+ sodium hydride cation 1 2Σ 1 456
Mg- Magnesium atom anion -1 2P 1 58
Mg Magnesium atom 0 1S 1 840
Mg+ Magnesium atom cation 1 2S 1 546
MgH- magnesium monohydride anion -1 1Σ 1 284
MgH magnesium monohydride 0 2Σ 1 746
MgH+ magnesium monohydride cation 1 1Σ 1 290
MgH2 magnesium dihydride 0 1Σg 1 581
Al- Aluminum atom anion -1 3P 1 703
Al- Aluminum atom anion -1 1D 1 51
Al Aluminum atom 0 2P 1 978
Al+ Aluminum atom cation 1 1S 1 855
AlH- aluminum monohydride anion -1 2Π 1 60
AlH aluminum monohydride 0 1Σ 1 343
AlH+ aluminum monohydride cation 1 2Σ 1 73
AlH2- aluminum dihydride anion -1 1A1 1 269
AlH2 aluminum dihydride 0 2A1 1 320
AlH2+ aluminum dihydride cation 1 1Σg 1 277
AlH3- aluminum trihydride anion -1 2A2" 1 61
AlH3- aluminum trihydride anion -1 2 28
AlH3 aluminum trihydride 0 1A1' 1 587
AlH3+ aluminum trihydride cation 1 2E 1 72
AlH3+ aluminum trihydride cation 1 2A1 2 271
AlH4- Aluminum tetrahydride anion -1 1A1 1 235
Si- Silicon atom anion -1 4S 1 699
Si Silicon atom 0 3P 1 1008
Si Silicon atom 0 1S 1 796
Si+ Silicon atom cation 1 2P 1 534
SiH- silicon monohydride anion -1 3Σ 1 409
SiH Silylidyne 0 2Π 1 573
SiH+ silicon monohydride cation 1 1Σ 1 520
SiH2- silicon dihydride anion -1 2B1 1 297
SiH2 silicon dihydride 0 1A1 1 331
SiH2 silicon dihydride 0 3B1 1 488
SiH2+ silicon dihydride cation 1 2A1 1 310
SiH3- Silyl anion -1 1A1 1 302
SiH3 Silyl radical 0 2A1 1 689
SiH3+ Silyl cation 1 1A1' 1 693
SiH4 Silane 0 1A1 1 840
SiH4+ Silane cation 1 2B1 1 66
SiH2D2 silane-d2 0 1A1 1 635
P- Phosphorus atom anion -1 3P 1 58
P Phosphorus atom 0 4S 1 1108
P+ Phosphorus atom cation 1 3P 1 68
PH- phosphorus monohydride anion -1 2Π 1 270
PH phosphorus monohydride 0 3Σ- 1 742
PH phosphorus monohydride 0 1Δ 1 281
PH phosphorus monohydride 0 1Σ+ 1 61
PH+ phosphorus monohydride cation 1 2Π 1 70
PH2- Phosphino anion -1 1A1 1 273
PH2 Phosphino radical 0 2B1 1 249
PH2+ Phosphino cation 1 1A1 1 282
PH3 Phosphine 0 1A1 1 731
PH3+ Phosphine cation 1 2A1 1 723
PH4+ phosphonium cation 1 1A1 1 592
S- Sulfur atom anion -1 2P 1 612
S Sulfur atom 0 3P 1 1183
S Sulfur atom 0 1 624
S+ Sulfur atom cation 1 4S 1 531
DS Mercapto-d 0 2Π 1 247
HS- mercapto anion -1 1Σ 1 636
HS Mercapto radical 0 2Π 1 768
HS+ sulfur monohydride cation 1 3Σ 1 649
HS+ sulfur monohydride cation 1 1Π 1 37
H2S- Hydrogen sulfide anion -1 2B2 1 44
H2S- Hydrogen sulfide anion -1 2A' 2 386
H2S Hydrogen sulfide 0 1A1 1 850
H2S+ Hydrogen sulfide cation 1 2B1 1 835
D2S Hydrogen sulfide-d2 0 1A1 1 323
H3S+ Sulfonium cation 1 1A1 1 811
Cl- Chlorine atom anion -1 1S 1 656
Cl- Chlorine atom anion -1 1 25
Cl Chlorine atom 0 2P 1 1188
Cl+ Chlorine atom cation 1 3P 1 918
Cl+ Chlorine atom cation 1 1D 1 537
HCl- hydrogen chloride anion -1 2Σ 1 57
HCl Hydrogen chloride 0 1Σ 1 1050
HCl+ hydrogen chloride cation 1 2Π 1 760
DCl Hydrochloric acid-d 0 1Σ 1 311
H2Cl+ dihydrogen monochloride cation 1 1A1 1 784
Ar- Argon atom anion -1 2S 1 59
Ar Argon atom 0 1S 1 794
Ar+ Argon atom cation 1 2P 1 57
ArH+ Argon hydride cation 1 1Σ 1 700
H2Ar H2 Ar dimer 0 1Σ 1 473
K- Potassium atom anion -1 1S 1 183
K Potassium atom 0 2S 1 90
K+ Potassium atom cation 1 1S 1 177
KH Potassium hydride 0 1Σ 1 430
KH+ Potassium hydrogen cation 1 2Σ 1 254
Ca- Calcium atom anion -1 2D 1 43
Ca Calcium atom 0 1S 1 295
Ca+ Calcium atom cation 1 2S 1 42
CaH Calcium monohydride 0 2Σ 1 345
CaH+ Calcium monohydride cation 1 2Σ 1 315
CaH2 Calcium Hydride 0 1Σg 1 199
CaH2 Calcium Hydride 0 1A1 2 50
Sc Scandium atom 0 2D 1 457
Sc Scandium atom 0 4F 1 25
Sc+ Scandium cation 1 3D 1 451
ScH Scandium monohydride 0 1Σ 1 434
ScH+ Scandium monohydride cation 1 2Σ 1 467
ScH3 Scandium trihydride 0 1A1' 1 439
ScH3 Scandium trihydride 0 1A1 2 446
Ti- Titanium atom anion -1 4F 1 26
Ti Titanium atom 0 3F 1 95
Ti+ Titanium atom cation 1 2D 1 26
TiH Titanium monohydride 0 4Φ 1 451
V Vanadium atom 0 4F 1 463
V+ Vanadium atom cation 1 5D 1 564
CrH Chromium hydride 0 6Σ 1 501
CrH+ Chromium hydride cation 1 5Σ 1 548
Fe Iron atom 0 5D 1 37
Cu- Copper atom anion -1 1S 1 205
Cu Copper atom 0 2S 1 286
Cu+ Copper atom cation 1 1S 1 208
CuH Copper monohydride 0 1Σ 1 258
Zn- Zinc atom anion -1 2P 1 36
Zn Zinc atom 0 1S 1 295
Zn+ Zinc atom cation 1 2S 1 36
ZnH Zinc monohydride 0 2Σ 1 227
ZnH+ Zinc, protonated 1 1Σ 1 619
ZnH2 Zinc hydride 0 1Σg 1 172
ZnH2 Zinc hydride 0 1A1 2 52
Ga- Gallium atom anion -1 3P 1 381
Ga Gallium atom 0 2P 1 382
Ga+ Gallium atom cation 1 1S 1 354
GaH Gallium monohydride 0 1Σ 1 354
GaH+ Gallium monohydride cation 1 2Σ 1 516
GaH3 Gallium trihydride 0 1A1' 1 365
Ge- Germanium anion -1 4S 1 380
Ge Germanium atom 0 3P 1 291
Ge+ Germanium cation 1 2P 1 388
GeH germylidene 0 2Π 1 512
GeH+ Germaniun monohyrdide cation 1 1Σ 1 494
GeH2- germylene anion -1 2B1 1 387
GeH2 germylene 0 1A1 1 601
GeH3 Germyl radical 0 2A1 1 338
GeH3+ germyl cation 1 1A1' 1 411
GeH4 Germane 0 1A1 1 573
As- Arsenic anion -1 3P 1 690
As Arsenic atomic 0 4S 1 688
As+ Arsenic cation 1 3P 1 673
AsH Arsenic monohydride 0 3Σ 1 299
AsH Arsenic monohydride 0 1Σ 1 359
AsH+ Arsenic monohydride cation 1 2Π 1 384
AsH2 Arsenic dihydride 0 2A1 1 60
AsH2+ Arsenic dihydride cation 1 1A1 1 366
AsH3 Arsine 0 1A1 1 415
AsH3+ Arsine cation 1 2A1 1 70
Se- Selenium atom anion -1 2P 1 60
Se Selenium atom 0 3P 1 122
Se+ Selenium atom cation 1 4S 1 58
HSe- selenium monohydride anion -1 1Σ 1 262
HSe Selenium monohydride 0 2Π 1 277
HSe+ selenium monohydride cation 1 3Σ 1 525
HSe+ selenium monohydride cation 1 1Σ 1 254
H2Se Hydrogen selenide 0 1A1 1 634
H2Se+ Hydrogen selenide cation 1 2B1 1 71
H3Se+ Hydrogen Selenide, protonated 1 1A1 1 480
Br- Bromine atom anion -1 1S 1 273
Br Bromine atom 0 2P 1 127
Br+ Bromine atom cation 1 3P 1 59
HBr- hydrogen bromide anion -1 2Σ 1 61
HBr hydrogen bromide 0 1Σ 1 697
HBr+ hydrogen bromide cation 1 2Π 1 74
H2Br+ protonated hydrogen bromide 1 2A1 1 480
Kr Krypton atom 0 1S 1 592
Kr+ Krypton cation 1 2P 1 610
KrH+ Protonated Krypton 1 1Σ 1 575
I- Iodine atom anion -1 1S 1 10
I Iodine atom 0 2P 1 12
I+ Iodine atom cation 1 3P 1 10
HI Hydrogen iodide 0 1Σ 1 84
Xe Xenon atom 0 1S 1 126
Li2- lithium diatomic anion -1 2Σu 1 74
Li2 Lithium diatomic 0 1Σg 1 499
Li2 Lithium diatomic 0 3Σu 1 47
Li2+ lithium diatomic cation 1 2Σg 1 75
LiBe Lithium Beryllium 0 2Σ 1 363
Be2- Beryllium diatomic anion -1 2Πu 1 77
Be2 Beryllium diatomic 0 1Σg 1 435
Be2 Beryllium diatomic 0 3Πg 1 431
Be2+ Beryllium diatomic cation 1 2Σu 1 94
LiB Lithium boride 0 3Π 1 539
BeB Beryllium monoboride 0 2Π 1 475
B2- Boron diatomic anion -1 4Σg 1 73
B2 Boron diatomic 0 3Σg 1 547
B2 Boron diatomic 0 1Σg 1 466
B2 Boron diatomic 0 5Σu 1 454
B2+ Boron diatomic cation 1 2Π 1 515
HBBH Diborane(2) 0 3ΣG 1 686
LiBH4 Lithium borohydride 0 1A1 1 364
B2H4 Diborane(4) D2d 0 1A1 1 702
HBHHBH Diborane(4) C2V 0 1A1 1 542
B2H6 Diborane 0 1Ag 1 729
LiC Lithium Carbide 0 4Σ 1 391
BeC Beryllium Carbide 0 3Σ- 1 473
BeC Beryllium Carbide 0 5Σ 1 451
BC- boron monocarbide anion -1 3Πu 1 70
BC- boron monocarbide anion -1 1Σg+ 1 290
BC boron monocarbide 0 4Σ- 1 399
BC boron monocarbide 0 2Π 1 247
BC+ boron monocarbide cation 1 3Σ 1 83
BC+ boron monocarbide cation 1 1Σ 1 297
C2- carbon diatomic anion -1 2Σg 1 82
C2 Carbon diatomic 0 1Σg+ 1 555
C2 Carbon diatomic 0 3Πu 1 332
C2 Carbon diatomic 0 3Σg- 1 194
C2 Carbon diatomic 0 1Πu 1 23
C2+ carbon diatomic cation 1 4Σg 1 497
C2+ carbon diatomic cation 1 2Π 1 260
C2H- Ethynyl anion -1 1Σ 1 660
C2H Ethynyl radical 0 2Σ 1 625
C2H+ Ethynyl cation 1 3Π 1 277
C2H+ Ethynyl cation 1 1A' 2 26
C2H+ Ethynyl cation 1 1Σ 1 268
HCCH- acetylene anion -1 2Πg 1 581
HCCH- acetylene anion -1 2AG 2 586
C2H2 Acetylene 0 1Σg 1 840
C2H2+ acetylene cation 1 2Πu 1 720
C2H2+ acetylene cation 1 2A1 2 644
H2CC- vinylidene anion -1 2B2 1 608
CCH2 vinylidene 0 1A1 1 276
CCH2 vinylidene 0 3B2 1 411
CH3Li methyl lithium 0 1A1 1 683
CH2BH methyleneborane 0 1A1 1 491
C2H3- vinyl anion -1 1A' 1 488
C2H3 vinyl 0 2A' 1 711
C2H3+ vinyl cation 1 1A1 1 309
C2H3+ vinyl cation 1 1A1 2 212
C2H4- Ethylene anion -1 2B2g 1 59
C2H4- Ethylene anion -1 2Ag 2 448
C2H4 Ethylene 0 1Ag 1 1068
C2H4+ Ethylene cation 1 2B3u 1 325
C2H4+ Ethylene cation 1 2B3 2 577
CH3CH methylmethylene 0 3A" 1 61
CH3BH2 methylborane 0 1A' 1 490
C2H5- Ethyl anion -1 1A' 1 376
C2H5 Ethyl radical 0 2A' 1 708
C2H5+ Ethyl cation 1 1A1 1 254
C2H5+ Ethyl cation 1 1A' 2 78
C2H6 Ethane 0 1A1g 1 1053
C2H6 Ethane 0 1A1' 2 367
C2H6+ ethane cation 1 2Bg 1 346
C2H6+ ethane cation 1 2Ag 2 349
C2H6+ ethane cation 1 2A1g 3 27
C2H7+ Ethane, protonated 1 1A 1 333
C2H7+ Ethane, protonated 1 1A1g 2 60
LiN Lithium Nitride 0 3Σ 1 59
LiN Lithium Nitride 0 1Σ 1 264
LiN+ Lithium Nitride cation 1 4Σ 1 67
LiN+ Lithium Nitride cation 1 2Π 1 40
BeN- Beryllium mononitride anion -1 1Σ 1 323
BeN Beryllium mononitride 0 4Σ 1 398
BeN Beryllium mononitride 0 2Π 1 393
BeN+ Beryllium mononitride cation 1 3Σ 1 454
BeN+ Beryllium mononitride cation 1 1Σ 1 490
BN- boron nitride anion -1 2Σ 1 79
BN boron nitride 0 3Π 1 554
BN boron nitride 0 1Σ 1 472
BN+ boron nitride cation 1 2Π 1 86
CN- cyanide anion -1 1Σ 1 511
CN Cyano radical 0 2Σ 1 901
CN+ Cyano cation 1 1Σ 1 304
N2- nitrogen diatomic anion -1 2Πg 1 643
N2 Nitrogen diatomic 0 1Σg 1 1152
N2+ diatomic nitrogen cation 1 2Σg 1 491
HNB hydrogen nitrogen boron 0 2Σ 1 268
HCN- Hydrogen cyanide anion -1 2A' 1 50
HCN Hydrogen cyanide 0 1Σ 1 866
HCN+ hydrogen cyanide cation 1 2Π 1 658
HNC hydrogen isocyanide 0 1Σ 1 301
HNC+ hydrogen isocyanide cation 1 2Σ 1 698
NNH Dinitrogen monohydride 0 2A' 1 80
NNH+ Dinitrogen monohydride cation 1 1Σ 1 794
HBNH Boranimine 0 1Σ 1 568
H2CN H2CN 0 2B2 1 404
H2CN+ hydrocyanonium cation 1 1A1 1 302
CNH2 CNH2 0 2B2 1 404
CNH2+ CNH2+ 1 1A1 1 285
HCNH HCNH 0 2A' 1 395
HCNH HCNH 0 2A' 2 383
HCNH+ HCNH+ 1 1Σ 1 276
N2H2 (Z)-Diazene 0 1A1 1 447
N2H2 (E)-diazine 0 1Ag 1 533
N2H2+ trans-diazine cation 1 2AG 1 590
CH2NH Methanimine 0 1A' 1 336
CH2NH2+ methyleneamine cation 1 1A1 1 518
N2H4 Hydrazine 0 1A 1 613
N2H4+ hydrazine cation 1 2AG 1 483
CH3NH2 methyl amine 0 1A' 1 577
CH3NH2+ methyl amine cation 1 2A' 1 467
N2H5+ protonated hydrazine 1 1A' 1 496
BH3NH3 borane ammonia 0 1A1 1 493
CH3NH3 methyl ammonium radical 0 2A1 1 602
CH3NH3+ protonated methylamine 1 1A1 1 265
NH3NH3 Ammonia Dimer 0 1Ag 1 531
NH3NH3 Ammonia Dimer 0 1A' 2 411
N2H7+ ammonia ammonium dimer 1 1A1 1 565
LiO- lithium oxide anion -1 1Σ 1 289
LiO- lithium oxide anion -1 3Σ 1 268
LiO lithium oxide 0 2Σ 1 577
LiO+ lithium oxide cation 1 3Σ 1 80
LiO+ lithium oxide cation 1 1Σ 1 286
BeO- Beryllium monoxide anion -1 2Σ 1 77
BeO beryllium oxide 0 1Σ 1 435
BeO+ Beryllium monoxide cation 1 2Π 1 445
BO- boron monoxide anion -1 1Σ 1 319
BO boron monoxide 0 2Σ 1 823
BO+ boron monoxide cation 1 1Σ 1 287
CO- carbon monoxide anion -1 2Π 1 744
CO Carbon monoxide 0 1Σ 1 1160
CO Carbon monoxide 0 3Π 1 346
CO+ carbon monoxide cation 1 2Σ 1 849
NO- nitric oxide anion -1 3Σ 1 719
NO- nitric oxide anion -1 1Δ 1 289
NO Nitric oxide 0 2Π 1 1248
NO+ nitric oxide cation 1 1Σ 1 621
O2- oxygen diatomic anion -1 2Π 1 640
O2 Oxygen diatomic 0 3Σg 1 1243
O2 Oxygen diatomic 0 1Δg 1 368
O2 Oxygen diatomic 0 1Σu- 1 26
O2+ diatomic oxygen cation 1 2Πg 1 483
LiOH lithium hydroxide 0 1Σ 1 280
BeOH beryllium monohydroxide 0 2A' 1 232
BeOH beryllium monohydroxide 0 2Σ 2 446
HBO Boron hydride oxide 0 1Σ 1 670
HCO- formyl anion -1 1A' 1 632
HCO Formyl radical 0 2A' 1 334
HCO+ Formyl cation 1 1Σ 1 281
COH Hydroxymethylidyne 0 2A' 1 685
COH+ Carbon Monoxide, protonated 1 1Σ 1 492
HNO- Nitrosyl hydride anion -1 2A" 1 61
HNO Nitrosyl hydride 0 1A' 1 357
HNO+ Nitrosyl hydride cation 1 2A' 1 721
NOH NOH 0 3A" 1 521
NOH+ nitric oxide O-protonated 1 2A' 1 521
HO2- Hydroperoxy anion -1 1A' 1 272
HO2 Hydroperoxy radical 0 2A" 1 667
HO2 Hydroperoxy radical 0 2Π 2 23
HO2+ Hydroperoxy cation 1 3A" 1 551
HO2+ Hydroperoxy cation 1 3Σ 2 32
HO2+ Hydroperoxy cation 1 1A' 1 285
H2CO- formaldehyde anion -1 2A' 1 565
H2CO- formaldehyde anion -1 2B1 2 601
H2CO Formaldehyde 0 1A1 1 1013
H2CO+ formaldehyde cation 1 2B2 1 732
HOCH hydroxycarbene 0 1A' 1 367
HOCH hydroxycarbene 0 1A' 2 367
H2NO nitroxide 0 2B1 1 515
H2NO nitroxide 0 2A' 2 511
H2O2 Hydrogen peroxide 0 1A 1 750
H2O2 Hydrogen peroxide 0 1Ag 2 592
H2O2+ Hydrogen peroxide cation 1 2Bg 1 361
H2O2+ Hydrogen peroxide cation 1 2A1 2 384
CH3O- methoxy anion -1 1A1 1 536
CH3O Methoxy radical 0 2A' 1 222
CH3O+ Methoxy cation 1 3A1 1 530
CH2OH Hydroxymethyl radical 0 2A 1 568
CH2OH+ hydroxymethyl cation 1 1A' 1 563
NH2OH hydroxylamine 0 1A' 1 678
NH2OH+ Hydroxylamine cation 1 2A' 1 678
NH3O Ammonia Oxide 0 1A1 1 368
H3O2+ hydrogen peroxide, protonated 1 1A' 1 282
CH3OH- Methyl alcohol anion -1 2A' 1 465
CH3OH- Methyl alcohol anion -1 2A' 2 451
CH3OH Methyl alcohol 0 1A' 1 648
CH3OH+ Methyl alcohol cation 1 2A" 1 64
CH3OH+ Methyl alcohol cation 1 2A 2 363
NH3OH+ N-protonated hydroxylamine 1 1A' 1 664
NH2OH2+ protonated hydroxylamine 1 1A 1 661
H2OH2O water dimer 0 1A' 1 613
CH3OH2+ Methanol, protonated 1 1A' 1 335
H2ONH3 Water Ammonia Dimer 0 1A' 1 202
H5O2+ Dihydroxonium ion 1 1A 1 568
LiF- lithium fluoride anion -1 2Σ 1 77
LiF lithium fluoride 0 1Σ 1 552
LiF+ lithium fluoride cation 1 2Π 1 87
BeF- Beryllium monofluoride anion -1 1Σ 1 431
BeF Beryllium monofluoride 0 2Σ 1 295
BeF+ Beryllium monofluoride cation 1 1Σ 1 324
BF- Boron monofluoride anion -1 2Π 1 73
BF Boron monofluoride 0 1Σ 1 897
BF+ Boron monofluoride cation 1 2Σ 1 86
CF- carbon monofluoride anion -1 3Σ 1 74
CF- carbon monofluoride anion -1 1Σ 1 287
CF Fluoromethylidyne 0 2Π 1 721
CF+ carbon monofluoride cation 1 1Σ 1 290
NF- nitrogen monofluorine anion -1 2Π 1 74
NF nitrogen fluoride 0 3Σ 1 348
NF nitrogen fluoride 0 1Σ 1 286
NF+ nitrogen monofluoirde cation 1 2Π 1 83
FO- flourine oxide anion -1 1Σ 1 280
FO Oxygen monofluoride 0 2Π 1 614
FO+ fluorine monoxide cation 1 3Σ 1 89
F2- flourine diatomic anion -1 2Σu 1 642
F2 Fluorine diatomic 0 1Σg 1 1028
F2+ flourine diatomic cation 1 2Πg 1 739
HCF Fluoromethylene 0 1A' 1 310
HCF Fluoromethylene 0 3A" 1 218
HOF Hypofluorous acid 0 1A' 1 347
F2H+ Fluorine, protonated 1 1A' 1 568
FHF- FHF- -1 1Σg 1 335
FHF FHF 0 2Π 1 24
CH2F fluoromethyl radical 0 2A 1 632
NH2F monofluoroamine 0 1A' 1 274
H2F2 Hydrogen fluoride dimer 0 1Ag 1 186
CD3F methylfluoride-d3 0 1A1 1 392
CH3F Methyl fluoride 0 1A1 1 699
LiNe+ Lithium Neon cation 1 1Σ 1 565
Ne2 Neon diatomic 0 1Σg 1 283
Ne2+ Neon diatomic cation 1 2Σu 1 480
NaLi- lithium sodium anion -1 2Σ 1 73
NaLi lithium sodium 0 1Σ 1 320
NaLi+ lithium sodium cation 1 2Σ 1 83
NaBe Sodium Beryllium 0 2Σ 1 359
NaO- sodium oxide anion -1 1Σ 1 251
NaO sodium monoxide 0 2Σ 1 569
NaO+ sodium oxide cation 1 3Σ 1 79
NaF- sodium fluoride anion -1 2Σ 1 74
NaF sodium fluoride 0 1Σ 1 577
NaF+ sodium fluoride cation 1 2Σ 1 85
Na2- sodium diatomic anion -1 2Σu 1 708
Na2 Sodium diatomic 0 1Σg 1 904
Na2+ sodium diatomic cation 1 2Σg 1 567
NaOH sodium hydroxide 0 1Σ 1 270
LiMg Lithium magnesium 0 2Σ 1 361
BeMg Beryllium Magnesium 0 1Σ 1 485
MgN Magnesium Nitride 0 4Σ- 1 608
MgO- magnesium oxide anion -1 2Σ 1 73
MgO magnesium oxide 0 1Σ+ 1 309
MgO+ magnesium oxide cation 1 2Π 1 85
MgF- magnesium fluoride anion -1 1Σ 1 287
MgF Magnesium monofluoride 0 2Σ 1 184
MgF+ magnesium fluoride cation 1 1Σ 1 480
NaMg Sodium Magnesium 0 2Σ 1 359
Mg2- magnesium diatomic anion -1 2Πu 1 273
Mg2 Magnesium diatomic 0 1Σg 1 444
Mg2+ magnesium diatomic cation 1 2Σu 1 296
MgOH magnesium hydroxide 0 2A' 1 278
BAl Boron Aluminum 0 3Σ 1 587
AlC Aluminum carbide 0 4Σ 1 551
AlN- aluminum mononitride anion -1 2Σ 1 59
AlN Aluminum nitride 0 3Π 1 411
AlN Aluminum nitride 0 1Σ 1 264
AlN+ aluminum mononitride cation 1 2Π 1 64
AlO- Aluminum monoxide anion -1 1Σ 1 273
AlO Aluminum monoxide 0 2Σ 1 301
AlO+ aluminum monoxide cation 1 1Σ 1 284
AlF- Aluminum monofluoride anion -1 2Π 1 60
AlF Aluminum monofluoride 0 1Σ+ 1 341
AlF+ Aluminum monofluoride cation 1 2Σ 1 73
NaAl Sodium aluminum 0 1Σ 1 596
Al2- aluminum diatomic anion -1 4Σg 1 61
Al2 Aluminum diatomic 0 3Σg 1 311
Al2 Aluminum diatomic 0 1Σg 1 263
Al2 Aluminum diatomic 0 5Σu 1 34
Al2+ aluminum diatomic cation 1 2Σg 1 70
Al2H6 dialane 0 1AG 1 418
BSi Boron silicide 0 4Σ 1 577
BSi Boron silicide 0 2Σ 1 584
SiC- silicon monocarbide anion -1 2Σg 1 298
SiC silicon monocarbide 0 3Σ 1 540
SiC silicon monocarbide 0 1Σ 1 468
SiC+ silicon monocarbide cation 1 2Π 1 74
SiN- silicon mononitride anion -1 1Σ 1 272
SiN Silicon nitride 0 2Σ 1 288
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 1 409
SiF- silicon monofluoride anion -1 1Σ 1 34
SiF silicon monofluoride 0 2Π 1 699
SiF+ silicon monofluoride cation 1 1Σ 1 628
Si2- silcon diatomic anion -1 2Σg 1 272
Si2 Silicon diatomic 0 3Σg 1 259
Si2 Silicon diatomic 0 1Σg 1 273
Si2+ silcon diatomic cation 1 2Π 1 71
SiH3F monofluorosilane 0 1A1 1 311
CH2SiH2 silaethylene 0 1A1 1 248
CH3SiH3 methyl silane 0 1A1 1 301
Si2H6 disilane 0 1A1g 1 926
LiP Lithium monophosphide 0 3Σ 1 684
LiP Lithium monophosphide 0 1Π 1 646
BP Boron monophosphide 0 3Π 1 518
BP Boron monophosphide 0 1Σ 1 484
CP- carbon monophosphide anion -1 1Σ 1 268
CP Carbon monophosphide 0 2Σ 1 252
CP+ carbon monophosphide cation 1 3Σ 1 260
CP+ carbon monophosphide cation 1 1Σ 1 266
PN- phosphorus nitride anion -1 2Π 1 269
PN Phosphorus mononitride 0 1Σ 1 323
PN+ phosphorus nitride cation 1 2Π 1 278
PO- phosphorus monoxide anion -1 3Σ 1 269
PO Phosphorus monoxide 0 2Π 1 855
PO+ phosphorus monoxide cation 1 1Σ 1 284
PF- phosphorus monofluoride anion -1 2Π 1 272
PF phosphorus monofluoride 0 3Σ 1 225
PF phosphorus monofluoride 0 1Δ 1 268
PF phosphorus monofluoride 0 1Σ 1 26
PF+ phosphorus monofluoride cation 1 2Π 1 280
AlP Aluminum monophosphide 0 3Σ 1 464
AlP Aluminum monophosphide 0 3Π 1 465
AlP Aluminum monophosphide 0 1Σ 1 427
SiP- Silicon monophosphide anion -1 1Σ 1 305
SiP Silicon monophosphide 0 2Π 1 537
SiP+ Silicon monophosphide cation 1 3Σ 1 304
SiP+ Silicon monophosphide cation 1 1Σ 1 273
P2- phosphorus diatomic anion -1 2Πg 1 272
P2 Phosphorus diatomic 0 1Σg 1 568
P2+ phosphorus diatomic cation 1 2Πu 1 71
HCP HCP 0 1Σ 1 308
HPO HPO 0 1A' 1 292
HPO+ HPO cation 1 2A' 1 66
CH2PH H2CPH 0 1A' 1 513
H3PO Phosphine oxide 0 1A1 1 442
H2POH Phosphinous acid 0 1A1' 1 412
H2POH Phosphinous acid 0 1A1' 2 412
P2H4 H2PPH2 0 1A 1 295
CH3PH2 Methyl phosphine 0 1A' 1 312
BH3PH3 borane phosphine 0 1A1 1 633
CH3PH3+ methyl phosphine, protonated 1 1A1 1 473
LiS Lithium monosulfide 0 2Π 1 576
LiS+ Lithium sulfide cation 1 3Σ 1 544
BeS- Beryllium monosulfide anion -1 2Σ 1 60
BeS beryllium sulfide 0 1Σ 1 273
BeS+ Beryllium monosulfide cation 1 2Π 1 71
BS- boron monosulfide anion -1 1Σ 1 269
BS boron sulfide 0 2Σ 1 310
BS+ boron monosulfide cation 1 1Σ 1 279
CS- carbon monosulfide anion -1 2Π 1 267
CS carbon monosulfide 0 1Σ 1 366
CS+ carbon monosulfide cation 1 2Σ 1 268
NS- nitrogen sulfide anion -1 3Σ 1 405
NS- nitrogen sulfide anion -1 1Σ 1 265
NS Mononitrogen monosulfide 0 2Π 1 766
NS+ nitrogen sulfide cation 1 1Σ 1 285
SO- sulfur monoxide anion -1 2Π 1 270
SO Sulfur monoxide 0 3Σ 1 539
SO Sulfur monoxide 0 1Σ 1 280
SO+ sulfur monoxide cation 1 2Π 1 730
SF- sulfur monofluoride anion -1 1Σ 1 273
SF Monosulfur monofluoride 0 2Π 1 683
SF+ sulfur monofluoride cation 1 3Σ 1 70
SF+ sulfur monofluoride cation 1 1Σ 1 266
NaS Sodium sulfide 0 2Π 1 504
MgS- magnesium sulfide anion -1 2Σ 1 268
MgS magnesium sulfide 0 1Σ 1 270
MgS+ magnesium sulfide cation 1 2Π 1 281
AlS- aluminum monosulfide anion -1 1Σ 1 271
AlS Aluminum sulfide 0 2Σ 1 307
AlS+ aluminum monosulfide cation 1 1Σ 1 273
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 1 268
PS- phosphorus monosulfide anion -1 1Σ 1 264
PS phosphorus sulfide 0 2Σ 1 633
PS+ phosphorus monosulfide cation 1 1Σ 1 278
S2- sulfur diatomic anion -1 2Π 1 266
S2 Sulfur diatomic 0 3Σg 1 837
S2 Sulfur diatomic 0 1Σ 1 266
S2+ sulfur diatomic cation 1 2Π 1 342
HBS hydrogen boron sulfide 0 1Σ 1 303
HCS- Thioformyl anion -1 1A' 1 263
HCS- Thioformyl anion -1 3A" 1 41
HCS Thioformyl radical 0 2A' 1 69
HCS Thioformyl radical 0 2Π 2 23
HCS+ Thioformyl cation 1 1Σ 1 269
HNS- HNS- -1 2A 1 306
HNS HNS 0 1A' 1 258
HSO+ Sulfur Monoxide, S-protonated 1 1A' 1 687
SOH+ Sulfur Monoxide, protonated 1 3A" 1 717
HS2 Thiosulfeno radical 0 2A" 1 423
H2CS- thioformaldehyde anion -1 2B1 1 605
H2CS- thioformaldehyde anion -1 2A' 2 604
H2CS Thioformaldehyde 0 1A1 1 638
H2CS+ thioformaldehyde cation 1 2B2 1 533
HOSH hydrogen thioperoxide 0 1A 1 625
H2S2 Disulfane 0 1A 1 736
H2S2+ hydrogen disulfide cation 1 2Bg 1 656
CH3S thiomethoxy 0 2A' 1 198
H2CSH+ Thioformaldehyde, protonated 1 1A' 1 542
NH2SH Thiohydroxylamine 0 1A' 1 531
NH2SH Thiohydroxylamine 0 1A' 2 531
NH3S sulfidoazane 0 1A1 1 531
CH3SH Methanethiol 0 1A' 1 748
CH3SH+ Methanethiol cation 1 2A" 1 560
CH3SH2+ protonated methylsulfide 1 1A' 1 649
LiCl- lithium chloride anion -1 2Σ 1 61
LiCl lithium chloride 0 1Σ 1 564
LiCl+ lithium chloride cation 1 2Π 1 72
BeCl- beryllium monochloride anion -1 1Σ 1 267
BeCl beryllium monochloride 0 2Σ 1 289
BeCl+ beryllium monochloride cation 1 1Σ 1 283
BCl- boron monochloride anion -1 2Π 1 63
BCl boron monochloride 0 1Σ 1 305
BCl+ boron monochloride cation 1 2Σ 1 76
CCl- carbon monochloride anion -1 3Σ 1 63
CCl carbon monochloride 0 2Π 1 305
CCl+ carbon monochloride cation 1 1Σ 1 283
NCl- nitrogen monochloride anion -1 2Π 1 63
NCl nitrogen monochloride 0 3Σ 1 827
NCl nitrogen monochloride 0 1Σ 1 266
NCl+ nitrogen monochloride cation 1 2Π 1 313
ClO- chlorine monoxide anion -1 1Σ 1 260
ClO Monochlorine monoxide 0 2Π 1 376
ClO+ chlorine monoxide cation 1 3Σ 1 277
ClO+ chlorine monoxide cation 1 1Σ 1 267
ClF- clorine monofluoride anion -1 2Σ 1 188
ClF Chlorine monofluoride 0 1Σ+ 1 782
ClF+ clorine monofluoride cation 1 2Π 1 706
NaCl- sodium chloride anion -1 2Σ 1 265
NaCl Sodium Chloride 0 1Σ 1 563
NaCl+ sodium chloride cation 1 2Π 1 283
MgCl- magnesium monochloride anion -1 1Σ 1 276
MgCl magnesium monochloride 0 2Σ 1 187
MgCl+ magnesium monochloride cation 1 1Σ 1 279
AlCl- aluminum monochloride anion -1 2Π 1 62
AlCl Aluminum monochloride 0 1Σ 1 488
AlCl+ aluminum monochloride cation 1 2Σ 1 76
SiCl- silicon monochloride anion -1 3Σ 1 272
SiCl Clorosilylidyne 0 2Π 1 229
SiCl+ silicon monochloride cation 1 1Σ 1 285
PCl- phosphorus monochloride anion -1 2Π 1 274
PCl phosphorus chloride 0 3Σ 1 219
PCl phosphorus chloride 0 1Σ 1 265
PCl+ phosphorus monochloride cation 1 2Π 1 283
SCl- sulfur monochloride anion -1 1Σ 1 277
SCl sulfur monochloride 0 2Π 1 701
SCl+ sulfur monochloride cation 1 3Σg 1 278
SCl+ sulfur monochloride cation 1 1Σ 1 265
Cl2- chlorine diatomic anion -1 2Σu 1 518
Cl2 Chlorine diatomic 0 1Σg 1 1122
Cl2+ chlorine diatomic cation 1 2Πg 1 878
HCCl Chloromethylene 0 1A' 1 367
HCCl Chloromethylene 0 3A" 1 394
HCCl Chloromethylene 0 3Σ 2 28
HOCl hypochlorous acid 0 1A' 1 386
HOCl+ hypochlorous acid cation 1 2A" 1 689
DOCl Hypochlorous acid-d 0 1A' 1 292
ClFH+ Chlorine fluoride, F-protonated 1 1A' 1 642
FClH+ Chlorine fluoride, Cl-protonated 1 1A' 1 642
Cl2H+ Chlorine, protonated 1 1A' 1 565
CH3Cl+ Methyl chloride cation 1 2E 1 12
NH2Cl chloramine 0 1A' 1 221
CH3Cl Methyl chloride 0 1A1 1 939
CD3Cl methyl chloride d3 0 1A1 1 366
SiH3Cl chlorosilane 0 1A1 1 315
CH3ClH+ methyl chloride, protonated 1 1A' 1 555
Ar2 Argon diatomic 0 1Sg 1 470
Ar2+ Argon diatomic cation 1 2Σu 1 505
LiK Lithium Potassium 0 1Σ 1 221
KO Potassium monoxide 0 2Σ 1 299
KO+ Potassium monoxide cation 1 3Σ 1 306
KF Potassium Fluoride 0 1Σ 1 171
NaK Sodium Potassium 0 1Σ 1 220
NaK+ Sodium Potassium diatomic cation 1 2Σ 1 336
KCl Potassium Chloride 0 1Σ 1 171
K2 Potassium diatomic 0 1Σg 1 244
KOH Potassium hydroxide 0 1Σ 1 395
CaC Calcium monocarbide 0 3Σ 1 513
CaO Calcium monoxide 0 1Σ 1 201
CaF Calcium monofluoride 0 2Σ 1 198
CaS Calcium sulfide 0 1Σ 1 622
CaCl calcium monochloride 0 2Σ 1 216
Ca2 Calcium diatomic 0 1Σg 1 318
CaOH Calcium monohydroxide 0 2Σ+ 1 189
ScO Scandium monoxide 0 2Σ 1 459
ScF Scandium monofluoride 0 1Σ 1 428
ScF Scandium monofluoride 0 3Δ 1 26
TiN Titanium mononitride 0 2Σ 1 31
TiO Titanium monoxide 0 3Δ 1 465
TiCl Titanium Monochloride 0 4Σ 1 464
VO Vanadium monoxide 0 4Σ- 1 461
CuO Copper Monoxide 0 2Π 1 125
CuF Copper monofluoride 0 1Σ 1 223
CuCl Copper monochloride 0 1Σ 1 216
Cu2 Copper diatomic 0 1Σg 1 142
CuCH3 monomethyl copper 0 1A1 1 175
ZnO zinc monoxide 0 1Σ 1 214
ZnF- Zinc monofluoride anion -1 1Σ 1 43
ZnF Zinc monofluoride 0 2Σ 1 524
ZnF+ Zinc monofluoride cation 1 1Σ 1 4
ZnS Zinc sulfide 0 1Σ+ 1 253
ZnS Zinc sulfide 0 3Π 1 29
ZnCl Zinc monochloride 0 2Σ 1 228
ZnCH2 Zinc methylene 0 3B1 1 221
ZnCH2 Zinc methylene 0 1A1 1 181
ZnCH2 Zinc methylene 0 1A' 2 226
ZnCH3 Zinc monomethyl 0 2A1 1 217
BGa Boron Gallium 0 3Σ 1 499
GaN Gallium mononitride 0 3Π 1 382
GaN Gallium mononitride 0 1Σ 1 362
GaO Gallium monoxide 0 2Σ 1 331
GaF Gallium monofluoride 0 1Σ 1 361
GaF+ Gallium monofluoride cation 1 2Σ 1 520
AlGa Aluminum Gallium 0 3Σ 1 504
AlGa Aluminum Gallium 0 1Σ 1 479
GaP Gallium monophosphide 0 3Σ 1 504
GaP Gallium monophosphide 0 1Σ 1 474
GaCl Gallium monochloride 0 1Σg 1 355
GaCl+ Gallium monochloride cation 1 2Σ 1 517
Ga2 Gallium diatomic 0 3Piu 1 463
Ga2H6 digallane 0 1AG 1 431
GeC Germanium monocarbide 0 1Σ 1 317
GeO Germanium monoxide 0 1Σ 1 525
GeO+ Germanium monoxide cation 1 2Σ 1 503
GeF Germanium monofluoride 0 2Π 1 324
GeF+ Germanium monofluoride cation 1 1Σ 1 498
SiGe Silicon Germanium 0 3Σ 1 673
GeS Germanium monosulfide 0 1Σ 1 477
GeCl Germanium monochloride 0 2Π 1 320
Ge2 Germanium diatomic 0 3Σg 1 337
Ge2 Germanium diatomic 0 1Σg 1 182
GeH3CH3 methyl germane 0 1A1 1 288
AsN Arsenic mononitride 0 1Σ 1 358
AsO Arsenic monoxide 0 2Π 1 51
AsF Arsenic monofluoride 0 3Σ 1 469
AsF Arsenic monofluoride 0 1Δ 1 361
AsF Arsenic monofluoride 0 1Σ 1 26
AsP Arsenic monophosphide 0 1Σ 1 352
AsS Arsenic monosulfide 0 2Π 1 567
AsCl Arsenic monochloride 0 3Σ 1 527
GaAs Gallium arsenide 0 3Π 1 463
GaAs Gallium arsenide 0 1Σ 1 437
As2 Arsenic diatomic 0 1Σg 1 256
CSe- Carbon monoselenide anion -1 2Π 1 253
CSe Carbon monoselenide 0 1Σ 1 260
CSe+ Carbon monoselenide cation 1 2Σ 1 242
NSe Nitrogen monoselenide 0 2Π 1 562
SeO- selenium monoxide anion -1 2Π 1 258
SeO Selenium monoxide 0 3Σ 1 79
SeO Selenium monoxide 0 1? 1 252
SeO+ selenium monoxide cation 1 2Π 1 253
SeF Selenium monofluoride 0 2Π 1 462
SiSe Silicon Monoselenide 0 1Σ 1 676
PSe Phosphorus monoselenide 0 2Π 1 567
SeS- selenium monosulfide anion -1 2Π 1 251
SeS Selenium monosulfide 0 3Σ 1 62
SeS+ selenium monosulfide cation 1 2Π 1 257
SeCl Selenium monochloride 0 2Π 1 527
AsSe Arsenic monoselenide 0 2Π 1 557
Se2- selenium diatomic anion -1 2Π 1 251
Se2 Selenium diatomic 0 3Σg 1 289
Se2 Selenium diatomic 0 1Σg+ 1 242
Se2+ selenium diatomic cation 1 2Πg 1 253
CH3SeH Methane selenol 0 1A' 1 266
LiBr- lithium bromide anion -1 2Σ 1 60
LiBr Lithium Bromide 0 1Σ 1 278
LiBr+ lithium bromide cation 1 2Π 1 70
BBr Boron monobromide 0 1Σ 1 355
CBr Carbon monobromide 0 2Π 1 602
NBr nitrogen monobromide 0 3Σ- 1 381
BrO- Bromine monoxide anion -1 1Σ 1 355
BrO Bromine monoxide 0 2Π 1 421
BrF- bromine fluoride anion -1 2Σ 1 61
BrF Bromine monofluoride 0 1Σ 1 286
BrF+ bromine fluoride cation 1 2Π 1 249
NaBr- sodium bromide anion -1 2Σ 1 242
NaBr Sodium Bromide 0 1Σ 1 287
NaBr+ sodium bromide cation 1 2Π 1 247
AlBr Aluminum monobromide 0 1Σ 1 617
SiBr Silicon monobromide 0 2Π 1 679
SiBr+ Silicon monobromide cation 1 1Σ+ 1 654
PBr Phosphorus monobromide 0 3Σ 1 653
BrCl- bromine chloride anion -1 2Σ 1 61
BrCl Bromine monochloride 0 1Σ 1 285
BrCl+ bromine chloride cation 1 2Π 1 74
CaBr Calcium monobromide 0 2Σ 1 498
KBr Potassium Bromide 0 1Σ 1 169
Br2- bromine diatomic anion -1 2Σu 1 61
Br2 Bromine diatomic 0 1Σg 1 254
Br2+ bromine diatomic cation 1 2Πg 1 75
CHBr bromomethylene 0 1A' 1 324
CHBr bromomethylene 0 3A" 1 347
HOBr Hypobromous acid 0 1A' 1 437
HOBr+ Hypobromous acid cation 1 2A" 1 395
CH2Cl chloromethyl radical 0 2A' 1 71
CH2Cl chloromethyl radical 0 2B1 2 273
CH2Br bromomethyl radical 0 2A' 1 339
CH3Br methyl bromide 0 1A1 1 275
SiH3Br bromosilane 0 1A1 1 453
IF Iodine monofluoride 0 1Σ 1 172
ICl Iodine monochloride 0 1Σ 1 174
IBr Iodine monobromide 0 1Σ 1 174
I2 Iodine diatomic 0 1Σg 1 66
I2+ Iodine diatomic cation 1 2Πg 1 82
CH3I methyl iodide 0 1A1 1 71
Li3 Lithium trimer 0 2B2 1 464
Li3+ Lithium trimer cation 1 1A1' 1 451
C3 carbon trimer 0 1Σg 1 453
C3 carbon trimer 0 1A1 2 368
C3+ carbon trimer cation 1 2Σu 1 74
C3+ carbon trimer cation 1 2B2 2 50
C3H3- Propargyl anion -1 1A' 1 267
C3H3- Propargyl anion -1 1A1 2 26
C3H3 Propargyl radical 0 2B1 1 305
C3H3+ Propargyl cation 1 1A1 1 280
C3H3 cyclopropenyl radical 0 2E" 1 7
C3H3 cyclopropenyl radical 0 2A' 2 433
C3H3+ cyclopropenyl cation 1 1A1 1 237
CH3CCH propyne 0 1A' 1 320
CH2CCH2 allene 0 1A1 1 573
C3H5 Allyl radical 0 2A2 1 767
C3H5 Allyl radical 0 2A" 2 258
C3H5+ Allyl cation 1 1A1 1 326
CH3CHCH 1-propenyl radical 0 2A' 1 384
C3H6 Cyclopropane 0 1A1' 1 782
CH2CHCH3 Propene 0 1A' 1 771
CH3CHCH3 Isopropyl radical 0 2A 1 9
CH3CHCH3+ Isopropyl cation 1 1A 1 540
C3H7 n-Propyl radical 0 2A" 1 235
C3H7+ cyclopropane, protonated 1 1A' 1 480
C3H8 Propane 0 1A1 1 689
LiCN lithium cyanide 0 1Σ 1 615
LiCN lithium cyanide 0 1A' 2 481
LiCN lithium cyanide 0 1Σ 3 469
NCN NCN 0 3Σg 1 415
NCN NCN 0 1Σg 1 386
CN2 3H-Diazirin-3-ylidene 0 1A1 1 386
N3- azide anion -1 1Σg 1 219
N3 azide radical 0 2Πg 1 599
N3+ azide cation 1 3Σg 1 524
N3+ azide cation 1 3Σ 2 531
HCCN cyanomethylene 0 3A" 1 449
HCCN cyanomethylene 0 3Σ 2 430
HCCN cyanomethylene 0 1A' 1 430
HN3 hydrogen azide 0 1A' 1 321
HNCNH diiminomethane 0 1A 1 645
CH2NN diazirine 0 1A1 1 244
CH2NN diazomethane 0 1A1 1 283
NH2CN cyanamide 0 1A' 1 216
NH2CN cyanamide 0 1A1 2 430
CH3CN- acetonitrile anion -1 2E 1 268
CH3CN- acetonitrile anion -1 2A' 2 33
CH3CN Acetonitrile 0 1A1 1 319
CH3CN+ Acetonitrile cation 1 2E 1 210
CH3CN+ Acetonitrile cation 1 2A" 2 292
CHNCH2 2H-Azirine 0 1A' 1 548
CHNHCH 1H-Azirine 0 1A' 1 548
CH3NC methyl isocyanide 0 1A1 1 307
H2CCNH Ethenimine 0 1A' 1 548
HCCNH2 Ethynamine 0 1A' 1 548
H2CNCH methyleneaminomethylene 0 1A' 1 548
NCNH3+ Cyanamide, protonated 1 1A1 1 451
HNCNH2+ diiminomethane, protonated 1 1A' 1 484
NH2CNH+ cyanamide, cn protonated 1 1A1 1 623
CH3CHN methylmethaniminyl radical 0 2A' 1 384
CH2CHNH vinylazine 0 2A" 1 447
CH2CHNH vinylazine 0 2A" 2 424
NHCHNH2 aminomethanimine 0 1A 1 299
C2H5N Aziridine 0 1A' 1 299
CH2CHNH2 aminoethene 0 1A 1 240
CH2NCH3 N-methylmethanimine 0 1A' 1 242
CH3CHNH ethanimine 0 1A' 1 246
CH3CHNH ethanimine 0 1A' 2 356
C2H5NH+ Protonated Aziridine 1 1A1 1 442
C2H6N+ aziridine, protonated 1 1A1 1 568
NH2CH2NH2 diaminomethane 0 1A1 1 347
NH2CH2NH2 diaminomethane 0 1A 2 26
CH3CH2NH2 Ethylamine 0 1A' 1 341
CH3NHCH3 Dimethylamine 0 1A' 1 321
(CH3)2NH2+ dimethylammonium cation 1 1A1 1 454
CH3CH2NH3+ ethylamine, protonated 1 1A' 1 454
Li2O dilithium oxide 0 1Σg 1 587
Li2O+ dilithium oxide cation 1 2Π 1 372
CCO Dicarbon monoxide 0 3Σ 1 501
CCO Dicarbon monoxide 0 1Π 1 448
BO2- Boron dioxide anion -1 1Σg 1 274
BO2 Boron dioxide 0 2ΠG 1 297
BO2+ Boron dioxide cation 1 3Σg 1 305
BO2+ Boron dioxide cation 1 1Πg 1 38
NCO- cyanate -1 1Σ 1 241
NCO isocyanato radical 0 2Π 1 633
CNO- fulminate -1 1Σ 1 239
CO2- Carbon dioxide anion -1 2A1 1 299
CO2- Carbon dioxide anion -1 2Πu 2 34
CO2 Carbon dioxide 0 1Σg 1 1125
CO2+ Carbon dioxide cation 1 2Πg 1 311
CO2+ Carbon dioxide cation 1 2Π 2 389
N2O- Nitrous oxide anion -1 2A' 1 538
N2O Nitrous oxide 0 1Σ 1 688
N2O+ Nitrous oxide cation 1 2Π 1 74
NO2- Nitrogen dioxide anion -1 1A1 1 269
NO2 Nitrogen dioxide 0 2A1 1 615
NO2+ Nitrogen dioxide cation 1 1Σg 1 568
O3- Ozone anion -1 2B1 1 60
O3- Ozone anion -1 2 29
O3 Ozone 0 1A1 1 614
O3+ Ozone cation 1 2A1 1 72
HCCO ketenyl radical 0 2Π 1 244
HCCO ketenyl radical 0 2A" 2 207
HNCO Isocyanic acid 0 1A' 1 320
HOCN cyanic acid 0 1A' 1 284
HCNO fulminic acid 0 1Σ 1 477
HCNO fulminic acid 0 1A' 2 422
HOCO Hydrocarboxyl radical 0 1A' 1 686
HOCO Hydrocarboxyl radical 0 1A' 2 684
HOCO+ Hydrocarboxyl cation 1 1A' 1 283
HCOO formate neutral radical 0 2A' 1 403
HCO2- formate anion -1 1A1 1 241
NNOH+ Nitrous Oxide, O-protonated 1 1A' 1 466
HNNO+ Nitrous oxide, N-protonated 1 1A' 1 464
HNNO+ Nitrous oxide, N-protonated 1 1Σ 2 7
HNO2 Nitrous acid 0 1A' 1 315
HNO2+ nitrous acid cation 1 2A' 1 69
O3H+ protonated ozone 1 1A' 1 653
O3H+ protonated ozone 1 1A' 2 623
C2H2O Oxirene 0 1A1 1 215
CH2CO Ketene 0 1A1 1 325
CH2CO+ Ketene cation 1 2B1 1 72
Be(OH)2 Beryllium hydroxide 0 1A1 1 493
Be(OH)2 Beryllium hydroxide 0 1A 2 596
Be(OH)2 Beryllium hydroxide 0 1Σg 3 162
HCCOH ethynol 0 1A' 1 292
HCOOH Formic acid 0 1A' 1 662
CH2O2 Dioxirane 0 1A1 1 288
NH2NO Nitrosamide 0 1A 1 452
H2COO Dioxymethyl radical 0 2A' 1 547
H2COO+ dioxymethyl cation 1 2A' 1 537
H2O3 Hydrogen trioxide 0 1A 1 360
CH2BOH hydroxy(methylene)borane 0 1A' 1 483
BH3CO Borane carbonyl 0 1A1 1 595
CH3BO Borane, methyloxo- 0 1A1 1 486
CH3CO- Acetyl anion -1 1A' 1 55
CH3CO Acetyl radical 0 2A' 1 349
CH3CO+ acetyl cation 1 1A1 1 281
CH2CHO Vinyloxy radical 0 2A" 1 272
CH2COH+ ketene, protonated 1 1A' 1 568
CHONH2 formamide 0 1A' 1 455
CHONH2 formamide 0 1A 2 399
CH2NOH formaldoxime 0 1A' 1 461
CH3NO nitrosomethane 0 1A' 1 469
CNOH3 1,2-oxaziridine 0 1A 1 471
HOCHNH hydroxymethylimine 0 1A' 1 568
HOCHNH hydroxymethylimine 0 1A' 2 365
HOCHNH hydroxymethylimine 0 1A' 3 398
CH3OO- methylperoxy anion -1 1A' 1 258
CH3OO- methylperoxy anion -1 1A' 2 23
CH3OO methylperoxy radical 0 2A" 1 295
CH3OO+ methylperoxy cation 1 1A' 1 277
CH3OO+ methylperoxy cation 1 1A' 2 27
CH2OOH CH2OOH radical 0 2A 1 281
CH3CHO Acetaldehyde 0 1A' 1 549
CH3CHO+ acetaldehyde cation 1 2A' 1 673
C2H4O Ethylene oxide 0 1A1 1 335
C2H4O+ ethylene oxide cation 1 2B1 1 662
CH2CHOH ethenol 0 1A' 1 290
H2COCH2+ Methyl, (methyleneoxoniumyl)​- 1 2A2 1 662
H2CONH2+ protonated formamide 1 1A' 1 363
H2OH2CO water formaldehyde dimer 0 1A 1 214
CH2(OH)2 methanediol 0 1A 1 347
CH3OOH Methyl peroxide 0 1A 1 247
CH3CH2O Ethoxy radical 0 2A' 1 310
CH3CHOH 1-hydroxy-ethyl radical 0 2A 1 495
CH3CHOH+ acetaldehyde, protonated 1 1A' 1 448
CH2CH2OH 2-hydroxy ethyl radical 0 2A' 1 333
CH2CH2OH 2-hydroxy ethyl radical 0 2A 2 312
C2H4OH+ ethylene oxide, protonated 1 1A' 1 578
CH3OCH2 methoxymethyl radical 0 2A 1 304
NH2CH2OH aminomethanol 0 1 531
CH3CH2OH Ethanol 0 1A' 1 554
CH3OCH3 Dimethyl ether 0 1A1 1 549
H2OCH3OH water methanol dimer 0 1A 1 214
CH3OHH2O methanol water dimer 0 1A' 1 196
FCN Cyanogen fluoride 0 1Σ 1 294
BeF2 Beryllium fluoride 0 1Σg 1 361
CNF iso cyanogen fluoride 0 1Σ 1 544
FCO Carbonyl fluoride 0 2A' 1 474
FCO+ Carbonyl fluoride cation 1 1Σ 1 461
BF2 Boron difluoride radical 0 2A1 1 576
CF2- Difluoromethylene anion -1 2B1 1 60
CF2 Difluoromethylene 0 1A1 1 751
CF2 Difluoromethylene 0 3B1 1 298
CF2+ Difluoromethylene cation 1 2A1 1 73
FNO Nitrosyl fluoride 0 1A' 1 351
NF2 Difluoroamino radical 0 2B1 1 317
NF2+ Difluoroamino cation 1 1A1 1 281
FO2 Dioxygen monofluoride radical 0 2A" 1 195
F2O Difluorine monoxide 0 1A1 1 330
F3- trifluoride anion -1 1Σg 1 353
F3- trifluoride anion -1 1Σ 2 72
HCCF Fluoroacetylene 0 1Σ 1 299
HCCF+ fluoroacetylene cation 1 2Π 1 291
HFCO formyl fluoride 0 1A' 1 287
HFCO+ formyl fluoride cation 1 2A' 1 460
BHF2 Difluoroborane 0 1A1 1 306
CHF2 difluoromethyl radical 0 2A 1 366
NHF2 difluoramine 0 1A' 1 625
CH2F2 Methane, difluoro- 0 1A1 1 334
CH2CHF Ethene, fluoro- 0 1A' 1 324
CH2CHF+ fluoroethene cation 1 2A" 1 62
C2H5F fluoroethane 0 1A' 1 305
NaCN Sodium Cyanide 0 1Σ 1 476
NaCN Sodium Cyanide 0 1A 2 457
NaCN Sodium Cyanide 0 1Σ 3 451
Na2O disodium monoxide 0 1Σg 1 567
Na2O disodium monoxide 0 1A1 2 540
NaOCH3 Sodium methoxide 0 1A1 1 349
MgF2 Magnesium fluoride 0 1Σg 1 366
Mg(OH)2 Magnesium dihydroxide 0 1Ag 1 27
Mg(OH)2 Magnesium dihydroxide 0 1A 2 331
Mg(OH)2 Magnesium dihydroxide 0 1Σg 3 320
SiO2 silicon dioxide 0 1Σg 1 286
SiF2 Silicon difluoride 0 1A1 1 316
SiF2 Silicon difluoride 0 3B1 1 345
SiF2+ Silicon difluoride cation 1 2A1 1 487
SiH2(CH3)2 dimethylsilane 0 1A1 1 277
PO2- Phosphorus dioxide anion -1 1A1 1 238
PO2 Phosphorus dioxide 0 2A1 1 237
PO2+ Phosphorus dioxide cation 1 1Σg 1 279
PPO PPO 0 1Σ 1 348
CH3PHCH3 dimethylphosphine 0 1A' 1 469
Li2S dilithium sulfide 0 1Σg 1 539
Li2S dilithium sulfide 0 1A1 2 544
OCS Carbonyl sulfide 0 1Σ 1 320
OCS+ Carbonyl sulfide cation 1 2Π 1 309
NNS Nitrogen sulfide 0 1Σ 1 417
SCN- thiocyanide anion -1 1Σ 1 218
SCN thiocyanato radical 0 2Π 1 276
SO2- Sulfur dioxide anion -1 2B1 1 295
SO2 Sulfur dioxide 0 1A1 1 799
SO2+ Sulfur dioxide cation 1 2A1 1 305
FNS Thionitrosyl fluoride 0 1A' 1 639
FSN Thiazyl fluoride 0 1A' 1 726
SF2- sulfur difluoride anion -1 2A' 1 386
SF2- sulfur difluoride anion -1 2Π 2 373
SF2 sulfur difluoride 0 1A1 1 269
SF2+ sulfur difluoride cation 1 2B1 1 72
CS2- Carbon disulfide anion -1 2A1 1 423
CS2 Carbon disulfide 0 1Σg 1 325
CS2+ Carbon disulfide cation 1 2Π 1 282
SSO Disulfur monoxide 0 1A' 1 308
SiS2 Silicon disulfide 0 1Σg 1 515
S3- Sulfur trimer anion -1 2B1 1 343
S3 Sulfur trimer 0 1A1 1 708
S3 Sulfur trimer 0 1A1' 2 592
S3+ Sulfur trimer cation 1 2B2 1 594
HSCN thiocyanic acid 0 1A' 1 531
HNCS Isothiocyanic acid 0 1A' 1 531
HNCS Isothiocyanic acid 0 1Σ 2 171
SO2H+ protonated sulfur dioxide 1 1A' 1 469
HSSSH trisulfane 0 1A 1 365
HSSSH trisulfane 0 1A' 2 454
CHSNH2 thioformamide 0 1A' 1 527
C2H4S Thiirane 0 1A1 1 728
CH2CHSH Ethenethiol 0 1A' 1 553
CH3CHS Thioacetaldehyde 0 1A' 1 702
CH3CH2SH ethanethiol 0 1A' 1 311
CH3CH2SH ethanethiol 0 1A 2 411
CH3SCH3 Dimethyl sulfide 0 1A1 1 306
CH3SCH3+ dimethyl sulfide cation 1 2B1 1 11
SFCl Sulfur chloride fluoride 0 1A' 1 624
FClO chlorosyl fluoride 0 1A' 1 748
ClCN chlorocyanogen 0 1Σ 1 316
ClCO carbonyl monochloride 0 2A' 1 454
ClCO carbonyl monochloride 0 2Σ 2 37
CFCl chlorofluoromethylene 0 1A' 1 541
ClNO Nitrosyl chloride 0 1A' 1 304
OClO- Chlorine dioxide anion -1 1A' 1 628
OClO Chlorine dioxide 0 2B1 1 316
OClO+ Chlorine dioxide cation 1 1A1 1 274
ClOO chloroperoxy radical 0 2A" 1 282
ClOO+ chloroperoxy cation 1 1A' 1 294
ClOF Chlorine hypofluorite 0 1A' 1 745
BeCl2 Beryllium chloride 0 1Σg 1 358
CCl2- dichloromethylene anion -1 2B1 1 282
CCl2 dichloromethylene 0 1A1 1 317
CCl2+ dichloromethylene cation 1 2A1 1 71
OPCl Phosphorus oxychloride 0 1A' 1 740
ClSO Sulfur chloride oxide 0 2A" 1 672
Cl2O Dichlorine monoxide 0 1A1 1 289
MgCl2 Magnesium dichloride 0 1Σg 1 248
SiCl2 Dichlorosilylene 0 1A1 1 288
ClS2 Sulfur chloride 0 2A" 1 239
SCl2 Sulfur dichloride 0 1A1 1 479
Cl3- trichloride anion -1 1Σg 1 350
HCCCl Chloroacetylene 0 1Σ 1 414
COHCl Formyl chloride 0 1A' 1 282
HOClO Chlorous acid 0 1A 1 262
HOClO Chlorous acid 0 1A' 2 59
BHCl2 Borane, dichloro- 0 1A1 1 286
CHCl2 dichloromethyl radical 0 2B1 1 477
CHCl2 dichloromethyl radical 0 2A' 2 471
CH2FCl fluorochloromethane 0 1A' 1 287
CH2Cl2 Methylene chloride 0 1A1 1 306
SiH2Cl2 dichlorosilane 0 1A1 1 529
CH2CHCl Ethene, chloro- 0 1A' 1 306
CH3OCl methyl hypochlorite 0 1A' 1 262
CH2CH2Cl 2-chloroethyl radical 0 2A' 1 532
CHClCH3 1-chloroethyl radical 0 2A 1 536
CH3CH2Cl Ethyl chloride 0 1A' 1 299
KCN Potassium cyanide 0 1Σ 1 379
KCN Potassium cyanide 0 1Σ 2 358
KCN Potassium cyanide 0 1A' 3 365
CaF2 Calcium difluoride 0 1Σg 1 190
CaCl2 Calcium Chloride 0 1Σg 1 294
TiO2 Titanium dioxide 0 1A1 1 420
CuCN Copper cyanide 0 1Σ 1 31
CuCN Copper cyanide 0 3Π 1 30
CuF2 Copper difluoride 0 2Πg 1 460
CuF2 Copper difluoride 0 2B2 2 39
ZnCN Zinc monocyanide 0 2Σ 1 590
ZnNC Zinc isocyanide 0 2Σ 1 590
ZnF2 Zinc difluoride 0 1Σg 1 221
ZnF2 Zinc difluoride 0 1A1 2 30
ZnCl2 Zinc dichloride 0 1Σg 1 175
ZnCl2 Zinc dichloride 0 1A1 2 33
Zn(CH3)2 dimethyl zinc 0 1A1' 1 180
Zn(CH3)2 dimethyl zinc 0 1A1G 2 47
Zn(CH3)2 dimethyl zinc 0 1A1 3 31
GeO2 Germanium dioxide 0 1Σg 1 252
GeF2 Germanium difluoride 0 1A1 1 362
GeS2 Germanium disulfide 0 1Σg 1 355
GeCl2 Germanium dichloride 0 1A1 1 271
AsO2 Aresenic dioxide 0 2A1 1 368
OCSe Carbonyl selenide 0 1Σ 1 264
SeO2 Selenium dioxide 0 1A1 1 654
SeO2+ Selenium dioxide cation 1 2A1 1 503
SCSe Carbon sulfide selenide 0 1Σ 1 616
CSe2 Carbon diselenide 0 1A1 1 400
CH3SeCH3 dimethylselenide 0 1A1 1 460
BrCN Cyanogen bromide 0 1Σ 1 255
BrNO Nitrosyl bromide 0 1A' 1 269
OBrO OBrO 0 2B1 1 281
BrOCl BrOCl 0 1A' 1 268
CBr2 dibromomethylene 0 1A1 1 496
CBr2 dibromomethylene 0 3B1 1 524
BrOBr Bromine oxide 0 1A1 1 263
HCCBr bromoacetylene 0 1Σ 1 496
COHBr COHBr 0 1A' 1 273
CH2BrF Methane, bromofluoro- 0 1A' 1 461
CH2BrCl Methane, bromochloro- 0 1A' 1 561
CH2Br2 dibromomethane 0 1A1 1 275
C2H3Br vinyl bromide 0 1A' 1 268
C2H5Br Ethyl bromide 0 1A' 1 242
KrF2 Krypton difluoride 0 1Σg 1 350
ICN Cyanogen iodide 0 1Σ 1 130
INO Nitrosyl iodide 0 1A' 1 125
B4H10 Tetraborane(10) 0 1A1 1 409
C4 Carbon tetramer 0 3Σg 1 309
C4+ Carbon tetramer cation 1 2Πg 1 63
C4H2 Diacetylene 0 1Σg 1 477
C4H2 Diacetylene 0 1AG 2 27
C4H2+ diacetlyene cation 1 2Πg 1 298
C2H3CCH 1-Buten-3-yne 0 1A' 1 301
C4H4 cyclobutadiene 0 1Ag 1 349
C4H4 cyclobutadiene 0 1A1g 2 38
H2CCCCH2 Butatriene 0 1Ag 1 285
CH2CHCHCH2 1,3-Butadiene 0 1Ag 1 277
CH2CHCHCH2 1,3-Butadiene 0 1A 2 330
CHCCH2CH3 1-Butyne 0 1A' 1 412
CH3CCCH3 2-Butyne 0 1A1' 1 275
CH2CCHCH3 1,2-Butadiene 0 1A' 1 300
C4H6 Cyclobutene 0 1A1 1 306
C4H6 1-Methylcyclopropene 0 1A 1 279
C4H6 Methylenecyclopropane 0 1A1 1 305
C4H6 Bicyclo[1.1.0]butane 0 1A1 1 487
CH3CHCHCH2 methylallyl radical 0 2A" 1 384
CH2CHCH2CH3 1-Butene 0 1A 1 561
CH2C(CH3)CH3 1-Propene, 2-methyl- 0 1A1 1 298
CH3CHCHCH3 2-Butene, (Z)- 0 1A1 1 314
C4H8 methylcyclopropane 0 1A' 1 413
CH3CHCHCH3 2-Butene, (E)- 0 1Ag 1 296
C4H8 cyclobutane 0 1A1 1 536
C(CH3)3 Tert-butyl radical 0 2A" 1 203
CH3CHCH2CH3 2-Butyl radical 0 1A 1 200
CH2CH(CH3)2 Isobutyl radical 0 2A' 1 234
CH3CH(CH3)CH3 Isobutane 0 1A1 1 295
CH3CH2CH2CH3 Butane 0 1Ag 1 631
CH3CH2CH2CH3 Butane 0 1A 2 237
Li3N trilithium nitride 0 1A' 1 443
Li3N trilithium nitride 0 1A1 2 404
C2N2 Cyanogen 0 1Σg 1 565
C2N2+ Cyanogen cation 1 2Πg 1 70
HCCCN Cyanoacetylene 0 1Σ 1 272
HCCCN+ Cyanoacetylene cation 1 2Π 1 300
C3H3N acrylonitrile 0 1A' 1 298
C3H3N+ acrylonitrile cation 1 2A" 1 451
CH3N3 methyl azide 0 1A' 1 454
NH2CH2CN Aminoacetonitrile 0 1A' 1 472
NH2CCNH2 Diaminoacetylene 0 1A 1 472
NH2CCNH2 Diaminoacetylene 0 1A1 2 184
CH3NHN2+ methyl azide, protonated 1 1A 1 454
C2H5CN ethyl cyanide 0 1A' 1 57
CH5N3 Guanidine 0 1A 1 319
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A1 1 377
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A 2 27
CH3NNCH3 (E)-1,2-Dimethyldiazene 0 1AG 1 391
CH6N3+ guanidinium 1 1A1' 1 320
CH6N3+ guanidinium 1 1A1 2 323
C3H7N Cyclopropylamine 0 1A' 1 292
CH7N3 triaminomethane 0 1A 1 524
C2H8N2 Ethylenediamine 0 1Ag 1 283
CH3NHNHCH3 dimethyl hydrazine 0 1A 1 245
CH3CH(NH2)CH3 2-Propanamine 0 1A' 1 287
N(CH3)3 Trimethylamine 0 1A1 1 297
NH2CH2CH2CH3 1-Propanamine 0 1A' 1 524
C3H7NH3+ n-propylamine, protonated 1 1A' 1 452
(CH3)3NH+ protonated trimethyl amine 1 1A1 1 470
C3O Tricarbon monoxide 0 1Σ 1 509
C3O Tricarbon monoxide 0 3A' 1 1
B2O2 Diboron dioxide 0 1Σg 1 279
CO3-- carbonate -2 1A1' 1 237
CO3 Carbon trioxide 0 1A1 1 65
ONNO NO dimer 0 1A1 1 644
ONNO NO dimer 0 1Ag 2 634
ONNO NO dimer 0 1A 3 1
NO3- nitrate anion -1 1A1' 1 480
NO3 Nitrogen trioxide 0 2A1' 1 96
NO3 Nitrogen trioxide 0 2B2 2 51
NO3 Nitrogen trioxide 0 2B2 3 109
NO3+ nitrogen trioxide cation 1 1A1 1 394
NO3+ nitrogen trioxide cation 1 1A1' 2 269
HCO3- bicarbonate anion -1 1A' 1 52
HNO3 Nitric acid 0 1A' 1 303
NH2NO2 nitramide 0 1A' 2 454
C2H2O2 Ethanedial 0 1Ag 1 280
C2H2O2+ Ethanedial cation 1 2AG 1 55
H2CO3 Carbonic acid 0 1A1 1 282
H2NO3+ Nitric Acid, Protonated 1 1A1 1 323
CH3COO- acetate anion -1 1A' 1 232
CH3COO- acetate anion -1 1A 2 26
CH3NO2 Methane, nitro- 0 1A' 1 270
NH2COOH Carbamic acid 0 1A' 1 421
NH2COOH Carbamic acid 0 1A 2 415
CH3ONO Methyl nitrite 0 1A' 1 309
H3BO3 Boric acid 0 1A' 1 241
H3CO3+ carbonic acid, protonated 1 1A' 1 323
CH2CHCHO Acrolein 0 1A' 1 296
C3H4O 2-Propyn-1-ol 0 1A' 1 122
C3H4O Cyclopropanone 0 1A1 1 306
C3H4O Methylketene 0 1A' 1 127
C3H4O allenol 0 1A' 1 261
NH2CONH2 Urea 0 1A 1 443
NH2CONH2 Urea 0 1A' 2 352
NH2CONH2 Urea 0 1A1 3 476
NH2CONH2+ Urea cation 1 2A2 1 66
NH2CONH2+ Urea cation 1 2A 2 13
CH3COOH Acetic acid 0 1A' 1 301
CH3OCHO methyl formate 0 1A' 1 296
CHOCH2OH hydroxy acetaldehyde 0 1A' 1 301
C2H4O2 1,3-dioxetane 0 1Ag 1 238
C2H4O2 1,3-dioxetane 0 1A1 2 25
NH3COOH+ protonated Carbamic acid 1 1A' 1 451
NH2COOH2+ Carbamic acid, O-protonated 1 1A 1 456
HCOOHH2O Formic acid water dimer 0 1A 1 202
H2OHCOOH Water formic acid dimer 1 0 1A 1 197
H2OHCOOH Water formic acid dimer 2 0 1A 1 203
HOCH2OOH hydroxy methyl peroxide 0 1A 1 42
CH3COCH2 Acetonyl radical 0 2A" 1 453
CH3CONH2 Acetamide 0 1A' 1 293
CH3CHNOH Acetaldoxime 0 1A' 1 311
CH3CHNOH Acetaldoxime 0 1A' 2 450
HCONHCH3 N-methylformamide 0 1A' 1 451
HCONHCH3 N-methylformamide 0 1A' 3 440
CH3C(OH)=NH Ethaninidic acid 0 1A' 1 601
C2H5OO ethylperoxy radical 0 2A' 1 275
CH5N2O+ urea, N-protonated 1 1A' 1 451
H2NCOHNH2+ urea, protonated 1 1A' 1 451
CH3COCH3- acetone anion -1 2A' 1 364
CH3COCH3 Acetone 0 1A1 1 522
CH3COCH3 Acetone 0 1A 2 28
CH3COCH3 Acetone 0 3A" 1 50
C3H6O Propylene oxide 0 1A 1 290
C3H6O 2-Propen-1-ol 0 1A 1 413
C3H6O 2-Propen-1-ol 0 1A' 2 24
CH3CH2CHO Propanal 0 1A' 1 675
C3H6O Oxetane 0 1A1 1 445
C3H6O Oxetane 0 1A' 2 425
C3H5OH Cyclopropanol 0 1A 1 470
C3H6O Acetone enol 0 1A' 1 503
C2H6O2 1,2-Ethanediol 0 1Ag 1 264
CH3OOCH3 dimethylperoxide 0 1Ag 1 240
CH3OOCH3 dimethylperoxide 0 1A 2 78
HOCH2CH2NH2 monoethanolamine 0 1A' 1 27
HOCH2CH2NH2 monoethanolamine 0 1A 2 27
HOCH2CH2NH2 monoethanolamine 0 1A 3 398
CH3CHOHCH3 Isopropyl alcohol 0 1A 1 287
C3H7OH 1-Propanol 0 1A' 1 267
CH3OC2H5 Ethane, methoxy- 0 1A' 1 445
H2OCH3OCH3 water dimethylether dimer 0 1A 1 176
C2F2 difluoroacetylene 0 1Σg 1 290
CF2O Carbonic difluoride 0 1A1 1 311
BF3- Borane, trifluoro- anion -1 2A1 1 258
BF3- Borane, trifluoro- anion -1 2A1 2 297
BF3 Borane, trifluoro- 0 1A' 1 884
BF3+ boron trifluoride cation 1 2A2' 1 62
BF3+ boron trifluoride cation 1 2B2 2 409
BF3+ boron trifluoride cation 1 2B2 3 1
FNO2 Nitryl fluoride 0 1A1 1 472
N2F2 Dinitrogen difluoride, (E)- 0 1Ag 1 283
N2F2 (Z)-Difluorodiazene 0 1A1 1 301
FONO Nitrosyl hypofluorite 0 1A' 1 472
CF3- Trifluoromethyl anion -1 1A1 1 467
CF3 Trifluoromethyl radical 0 2A1 1 297
CF3+ Trifluoromethyl cation 1 1A1' 1 468
FOOF Perfluoroperoxide 0 1A 1 324
NF3- Nitrogen trifluoride anion -1 2A1 1 299
NF3- Nitrogen trifluoride anion -1 2A 2 276
NF3 Nitrogen trifluoride 0 1A1 1 312
NF3+ Nitrogen trifluoride cation 1 2A1 1 298
CHF3 Methane, trifluoro- 0 1A1 1 302
NF3H+ protonated nitrogen trifluoride 1 1A1 1 471
CH2CF2 Ethene, 1,1-difluoro- 0 1A1 1 305
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 0 1A1 1 265
C2H2F2 Ethene, 1,2-difluoro-, (E)- 0 1Ag 1 254
CH3COF Acetyl fluoride 0 1A' 1 302
CH3CHF2 Ethane, 1,1-difluoro- 0 1A' 1 301
C2H4F2 1,2-difluoroethane 0 1Ag 1 194
C2H4F2 1,2-difluoroethane 0 1A 2 194
CH3CHFCH3 2-Fluoropropane 0 1A' 1 567
CH2FCH2CH3 1-Fluoropropane 0 1A' 1 506
AlF3 Aluminum trifluoride 0 1A1' 1 911
Al(CH3)3 trimethyl aluminum 0 1A' 1 211
SiF3 Silicon trifluoride radical 0 2A1 1 492
SiF3+ Silicon trifluoride cation 1 1A1' 1 482
SiH(CH3)3 trimethylsilane 0 1A1 1 58
PF3 Phosphorus trifluoride 0 1A1 1 287
P4 Phosphorus tetramer 0 1A1 1 278
P(CH3)3 trimethylphosphine 0 1A1 1 397
SO3- Sulfur trioxide anion -1 2A1 1 290
SO3- Sulfur trioxide anion -1 2A2" 2 290
SO3 Sulfur trioxide 0 1A1' 1 270
SO3+ Sulfur trioxide cation 1 2A2' 1 304
F2SO Thionyl Fluoride 0 1A' 1 406
SF3 Sulfur trifluoride 0 2A' 1 451
SF3 Sulfur trifluoride 0 2B1 2 25
S2N2 Disulfur dinitride 0 1AG 1 744
FSSF Difluorodisulfane 0 1A 1 302
S2F2 Thio-thionyl fluoride 0 1A' 1 321
HSO3 HOSO2 0 2A 1 278
H2SO3 Sulfurous acid 0 1A' 1 24
H2SO3 Sulfurous acid 0 1A' 2 404
NH2CSNH2 Thiourea 0 1A 1 259
C3H6S Thietane 0 1A' 1 285
C3H6S Thiirane, methyl- 0 1A 1 265
CH3CSCH3 Thioacetone 0 1A1 1 342
CH3SOCH3 Dimethyl sulfoxide 0 1A' 1 273
CH2SHCH2SH 1,2-Ethanedithiol 0 1Ag 1 252
CH3SSCH3 Disulfide, dimethyl 0 1A 1 278
CH3CHSHCH3 2-Propanethiol 0 1A' 1 246
C3H7SH 1-Propanethiol 0 1A' 1 245
CH3SCH2CH3 Ethane, (methylthio)- 0 1A' 1 233
COFCl Carbonic chloride fluoride 0 1A' 1 282
ClNO2 Nitryl chloride 0 1A1 1 286
ClONO chlorine nitrite 0 1A' 1 451
ClO3- chlorate anion -1 1A1 1 233
ClO2F Chloryl fluoride 0 1A' 1 746
ClF3 Chlorine trifluoride 0 1A1' 1 519
ClF3 Chlorine trifluoride 0 1A1 2 604
C2Cl2 dichloroacetylene 0 1Σg 1 261
C2Cl2+ dichloroacetylene cation 1 2Πu 1 71
CCl2O Phosgene 0 1A1 1 287
AlF2Cl Aluminum chloride difluoride 0 1A1 1 261
ClOOCl Dichlorine dioxide 0 1A 1 456
Na2Cl2 Disodium dichloride 0 1Ag 1 224
Cl2CS Thiophosgene 0 1A1 1 380
BCl3 Borane, trichloro- 0 1A1' 1 284
AlFCl2 Aluminum dichloride fluoride 0 1A1 1 265
CCl3- Trichloromethyl anion -1 1A1 1 256
CCl3 Trichloromethyl radical 0 2A1 1 236
CCl3+ Trichloromethyl cation 1 1A1' 1 278
SOCl2 thionyl chloride 0 1A' 1 291
NCl3 nitrogen trichloride 0 1A1 1 577
AlCl3 Aluminum trichloride 0 1A1' 1 268
SiCl3 trichlorosilyl radical 0 2A1 1 59
SiCl3+ trichlorosilyl cation 1 1A1' 1 279
PCl3 Phosphorus trichloride 0 1A1 1 289
ClSSCl Disulfur dichloride 0 1A 1 249
CHF2Cl difluorochloromethane 0 1A' 1 266
HClO3 Chloric Acid 0 1A' 1 566
HClO3 Chloric Acid 0 1A 2 226
CHFCl2 fluorodichloromethane 0 1A' 1 282
CHCl3 Chloroform 0 1A1 1 421
CDCl3 trichloromethane-d 0 1A1 1 345
SiHCl3 Trichlorosilane 0 1A1 1 283
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 1 285
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 0 1A1 1 285
CHClCHCl Ethene, 1,2-dichloro-, (E)- 0 1Ag 1 263
CH3COCl Acetyl Chloride 0 1A' 1 284
CH2ClCHO chloroacetaldehyde 0 1A 1 264
CH2ClCHO chloroacetaldehyde 0 1A' 2 249
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 0 1A' 1 448
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 0 1A 2 442
CH3CHFCl Ethane, 1-chloro-1-fluoro- 0 1A 1 249
CH3CHCl2 Ethane, 1,1-dichloro- 0 1A' 1 276
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1Ag 1 255
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1A 2 402
C3H5Cl 1-Propene, 3-chloro- 0 1A 1 255
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' 1 450
CH2ClCH2OH2+ 2-chloroethanol, protonated 1 1A 1 450
CH3CHClCH3 Propane, 2-chloro- 0 1A' 1 341
CH2ClCH2CH3 Propane, 1-chloro- 0 1A' 1 235
CH2ClCH2CH3 Propane, 1-chloro- 0 1A 2 225
ScF3 Scandium trifluoride 0 1A1' 1 383
GaF3 Gallium trifluoride 0 1A1' 1 338
GaCl3 Gallium trichloride 0 1A1' 1 348
AsF3 Arsenic trifluoride 0 1A1 1 263
AsCl3 Arsenous trichloride 0 1A1 1 442
As4 Arsenic tetramer 0 1A1 1 343
AsF3H+ Arsenic trifluoride, protonated 1 1A1 1 557
As(CH3)3 trimethyl arsine 0 1A1 1 207
SeO3 selenium trioxide 0 1A1' 1 335
SeO3 selenium trioxide 0 1A1 2 30
SeOCl2 selenium oxychloride 0 1A' 1 230
BrONO Bromine nitrite 0 1A' 1 258
BrONO Bromine nitrite 0 1A' 2 38
BrF3 Bromine trifluoride 0 1A1 1 256
COBr2 Carbonic dibromide 0 1A1 1 272
BBr3 Boron tribromide 0 1A1' 1 339
NBr3 Nitrogen Tribromide 0 1A1 1 392
PBr3 Phosphorus tribromide 0 1A1 1 354
CHBrF2 Methane, bromodifluoro- 0 1A' 1 279
CHFClBr fluorochlorobromomethane 0 1A 1 557
CHBrCl2 Methane, bromodichloro- 0 1A' 1 273
CHClBr2 Methane, dibromochloro- 0 1A' 1 273
CHBr3 bromoform 0 1A1 1 270
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 0 1A1 1 561
CHBrCHBr Ethene, 1,2-dibromo-, (E)- 0 1AG 1 556
C2H2Br2 1,1-dibromoethene 0 1A1 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1Ag 1 249
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1A 2 24
CH3CHBrCH3 i-propyl bromide 0 1A' 1 257
CH3CH2CH2Br n-propyl bromide 0 1A' 1 257
B5H9 pentaborane9 0 1A1 1 560
C5H4 pentatetraene 0 1A1 1 605
C5H5 cyclopentadienyl radical 0 2E1" 1 47
C5H5 cyclopentadienyl radical 0 2B1 2 330
C5H5- cylopentadienyl anion -1 1A1' 1 254
C5H6 1-Buten-3-yne, 2-methyl- 0 1A' 1 235
C5H6 1,3-Cyclopentadiene 0 1A1 1 269
C5H6 3-Penten-1-yne, (Z)- 0 1A' 1 240
C5H6 3-Penten-1-yne, (E)- 0 1A' 1 235
C5H6 Bicyclo[2.1.0]pent-2-ene 0 1A' 1 257
C5H6 Cyclopropylacetylene 0 1A' 1 247
C5H6 Propellane 0 1A1 1 507
C5H7 cyclopentenyl radical 0 2A2 1 278
C5H7 1,3-pentadienyl radical 0 2B1 1 54
C5H8 1,3-Butadiene, 2-methyl- 0 1A' 1 225
C5H8 Cyclopentene 0 1A' 1 257
C5H8 1,4-Pentadiene 0 1A 1 260
C5H8 1,2-Pentadiene 0 1A' 1 228
C5H8 2,3-Pentadiene 0 1A 1 223
C5H8 1,2-Butadiene, 3-methyl- 0 1A1 1 234
C5H8 1-pentyne 0 1A' 1 286
C5H8 Ethenylcyclopropane 0 1A' 1 412
C5H8 Cyclobutane, methylene- 0 1A' 1 254
C5H8 1,3-Pentadiene, (Z)- 0 1A' 1 320
C5H8 1,3-Pentadiene, (E)- 0 1A' 1 233
C5H8 Spiropentane 0 1A1 1 238
C5H8 Bicyclo[2.1.0]pentane 0 1A' 1 264
CH2CHCH2CH2CH3 1-pentene 0 1A 1 225
CH2CHCH2CH2CH3 1-pentene 0 1A 2 236
C5H10 Cyclopentane 0 1A 1 224
C5H10 2-Butene, 2-methyl- 0 1A' 1 246
C5H10 1-Butene, 2-methyl- 0 1A 1 230
C5H10 2-Pentene, (Z)- 0 1A 1 233
C5H10 2-Pentene, (E)- 0 1A' 1 228
C5H10 Cyclopropane, 1,1-dimethyl- 0 1A1 1 252
C5H11 2-Methylbut-2-yl radical 0 1A 1 166
C5H12 Butane, 2-methyl- 0 1A 1 236
C5H12 Pentane 0 1A1 1 243
C5H12 Propane, 2,2-dimethyl- 0 1A1 1 233
C3H2N2 Malononitrile 0 1A1 1 270
CH2N4 1H-Tetrazole 0 1A' 1 403
C3H3N2- imidizolyl anion -1 1A1 1 400
C3H3N2 imidazolyl radical 0 2B1 1 419
C2H3N3 1H-1,2,4-Triazole 0 1A' 1 245
C4H4N- pyrrolide anion -1 1A1 1 400
C4H4N pyrrolide radical 0 2A2 1 424
C3H4N2 1H-Pyrazole 0 1A' 1 239
C3H4N2 1H-Imidazole 0 1A' 1 512
C3H4N2 4H-Imidazole 0 1A' 1 471
C3H4N2 2H-Imidazole 0 1A1 1 506
C4H5N Pyrrole 0 1A1 1 269
C4H5N (E)-2-Butenenitrile 0 1A' 1 239
C4H5N (Z)-2-Butenenitrile 0 1A' 1 249
C4H5N Cyclopropanecarbonitrile 0 1A' 1 248
C4H5N 3H-pyrrole 0 1A' 1 35
C4H5N 2H-pyrrole 0 1A' 1 36
C4H6N+ pyrrole, protonated 1 1A1 1 454
C4H6N+ pyrrole, beta-protonated 1 1A' 1 469
C4H6N+ pyrrole, alpha-protonated 1 1A' 1 452
C3H6N2 3-Aminopropionitrile 0 1A' 1 234
CH3CH(CH3)CN Propanenitrile, 2-methyl- 0 1A' 1 407
CH3CH2CH2CN Butanenitrile 0 1A' 1 406
C4H9N Pyrrolidine 0 1A' 1 265
C4H9N Cyclobutylamine 0 1A' 1 235
C3H10N2 1,2-Diaminopropane 0 1A 1 227
C(CH3)3NH2 2-Propanamine, 2-methyl- 0 1A 1 226
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 0 1A 1 225
C(NH2)H2CH2CH2CH3 1-Butanamine 0 1A' 1 244
NH(C2H5)2 diethylamine 0 1A' 1 436
CH3C(NH2)HCH2CH3 2-Butanamine 0 1A 1 228
NC4H12+ tetramethyl ammonium cation 1 1A1 1 349
C3O2 Carbon suboxide 0 1Σg 1 235
C3O2 Carbon suboxide 0 1A1 2 47
C3O2+ Carbon suboxide cation 1 2Πu 1 66
BeCO3 Beryllium Carbonate 0 1A1 1 454
N2O3 Dinitrogen trioxide 0 1A' 1 267
ONONO Nitrosyl nitrite 0 1A1 1 370
HOONO2 peroxy nitric acid 0 1A 1 359
C3H2O2 Propiolic acid 0 1A' 1 356
CHOCOOH oxo acetic acid 0 1A' 1 279
C3H3NO Isoxazole 0 1A' 1 253
C3H3NO Oxazole 0 1A' 1 399
CH3C(O)OO acetyl peroxy radical 0 1A' 1 42
CH3NO3 Methyl nitrate 0 1A' 1 249
C4H4O Furan 0 1A1 1 253
C4H4O+ Furan cation 1 1A1 1 50
CH3COCCH 3-butyn-2-one 0 1A' 1 506
C3H4O2 β–Propiolactone 0 1A' 1 255
C3H4O2 Methyl glyoxal 0 1A' 1 334
C3H4O2 2-Propenoic acid 0 1A' 1 239
C3H4O2 propanedial 0 1A 1 228
C3H4O2 propenalol 0 1A' 1 229
HOCHCCHOH allenediol 0 1A 1 332
HOCH2COOH Hydroxyacetic acid 0 1A 1 269
HOCH2COOH Hydroxyacetic acid 0 1A 2 28
C2H4O3 trioxolane124 0 1A 1 213
C2H4O3 1,2,3-trioxolane 0 1A' 1 358
CH2CHCONH2 Acrylamide 0 1A 1 233
CH3OCH2CN Methoxyacetonitrile 0 1A' 1 439
CH3OCH2CN Methoxyacetonitrile 0 1A 2 461
H2NCH2COOH Glycine 0 1A' 1 253
CH2CHOCHCH2 Vinyl ether 0 1A1 1 241
CH2CHOCHCH2 Vinyl ether 0 1A 2 321
C4H6O Cyclobutanone 0 1A1 1 246
C4H6O Furan, 2,3-dihydro- 0 1A 1 232
C4H6O Furan, 2,5-dihydro- 0 1A1 1 228
CHOCHCHCH3 2-Butenal 0 1A' 1 248
C4H6O cis-2-butenal 0 1A 1 233
CH3CH2COOH Propanoic Acid 0 1A' 1 353
CH3COOCH3 methyl acetate 0 1A' 1 281
HCOOC2H5 Ethyl formate 0 1A' 1 2
C2H6N2O Urea, methyl- 0 1A 1 230
C3H6O2 1,3-Dioxolane 0 1A 1 130
C3H6O2 1,3-Dioxolane 0 1A' 2 26
C3H6O2 1,3-Dioxolane 0 1A 3 150
C3H7NO dimethylformamide 0 1A' 1 238
C3H7NO dimethylformamide 0 1A 2 40
C3H7NO dimethylformamide 0 1A' 3 16
C3H7NO Propanamide 0 1A' 1 224
CHOCH(CH3)CH3 Propanal, 2-methyl- 0 1A' 1 231
CH3COCH2CH3 2-Butanone 0 1A' 1 94
CH3COCH2CH3 2-Butanone 0 1A 2 185
C2H3OC2H5 Ethene, ethoxy- 0 1A 1 230
C4H8O Furan, tetrahydro- 0 1A' 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 0 1A 1 229
CHOCH2CH2CH3 Butanal 0 1A' 1 232
C4H8O Cyclobutanol 0 1A' 1 267
C3H8O2 Propylene glycol 0 1A 1 227
C3H8O2 Methane, dimethoxy- 0 1A 1 158
C3H8O2 Methane, dimethoxy- 0 1A1 2 144
C3H8O2 1,3-Propanediol 0 1A 1 233
C3H8O2 1,3-Propanediol 0 1A 2 46
C3H8O2 Hydroperoxide, 1-methylethyl 0 1A 1 231
C4H10O Ethoxy ethane 0 1A1 1 232
C4H10O 1-Butanol 0 1A' 1 367
C4H10O 1-Butanol 0 1A 2 26
C4H10O+ 1-Butanol cation 1 1A' 1 18
C4H10O Ethanol, 1,1-dimethyl- 0 1A' 1 83
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 4
C4H10O Propane, 2-methoxy- 0 1A' 1 226
C4H10O 2-Butanol, (.+/-.)- 0 1A 1 228
FNO3 Fluorine nitrate 0 1A' 1 249
BF4- tetrafluoroboron anion -1 1A1 1 240
CF4 Carbon tetrafluoride 0 1A1 1 254
F3NO Nitrogen trifluoride oxide 0 1A1 1 246
C2HF3 Trifluoroethylene 0 1A' 1 260
C2HF3+ Trifluoroethylene cation 1 2A" 1 61
CF3OH trifluoromethanol 0 1A' 1 349
CH3CF3 Ethane, 1,1,1-trifluoro- 0 1A1 1 251
NH3BF3 Amminetrifluoroboron 0 1A1 1 472
MgCO3 Magnesium Carbonate 0 1A1 1 452
SiF4 Silicon tetrafluoride 0 1A1 1 241
SiH3CCl3 (trichloromethyl)silane 0 1A1 1 456
Si(CH3)4 tetramethylsilane 0 1A1 1 233
PO4--- phosphate -3 1A1 1 229
F3PO Phosphoryl fluoride 0 1A1 1 243
PF3CH2 phosphorane, trifluoromethylene- 0 1A' 1 431
CF3PH2 phosphine, (trifluoromethyl)- 0 1A' 1 403
H3PO4 Phosphoric Acid 0 1A 1 288
SO4-- sulfate -2 1A1 1 231
SO2F2 Sulfuryl fluoride 0 1A1 1 321
SF4 Sulfur tetrafluoride 0 1A1 1 266
HSO4- bisulfate anion -1 1A' 1 347
HSO3F Fluorosulfonic acid 0 1A 1 228
H2SO4 Sulfuric acid 0 1A 1 278
C4H4S Thiophene 0 1A1 1 240
CH5N3S Hydrazinecarbothioamide 0 1A 1 215
CH3SO2NH2 methanesulfonamide 0 1A' 1 449
CH2CHSCHCH2 Divinyl sulfide 0 1A 1 213
CH2CHSCHCH2 Divinyl sulfide 0 1A 2 480
C4H6S Thiophene, 2,3-dihydro- 0 1A 1 226
C4H6S Thiophene, 2,5-dihydro- 0 1A1 1 260
C2H6O2S Dimethyl sulfone 0 1A1 1 238
CH3SSSCH3 dimethyl trisulfide 0 1A 1 257
C4H8S Thiophene, tetrahydro- 0 1A 1 572
C3H8S2 1,3-Propanedithiol 0 1A1 1 224
C(CH3)3SH 2-Propanethiol, 2-methyl- 0 1A' 1 85
C2H5SC2H5 Diethyl sulfide 0 1A1 1 227
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 0 1A 1 218
CH3CH(SH)CH2CH3 2-Butanethiol 0 1A 1 219
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 0 1A 1 208
ClONO2 Chlorine nitrate 0 1A' 1 277
ClO4- perchlorate anion -1 1A1 1 233
CF3Cl Methane, chlorotrifluoro- 0 1A1 1 250
ClFO3 Perchloryl fluoride 0 1A1 1 237
ClOF3 Chlorine trifluoride oxide 0 1A' 1 443
CF2Cl2 difluorodichloromethane 0 1A1 1 282
CFCl3 Trichloromonofluoromethane 0 1A1 1 245
SO2Cl2 Sulfuryl chloride 0 1A1 1 244
CCl4 Carbon tetrachloride 0 1A1 1 497
CCl4+ Carbon tetrachloride cation 1 2T1 1 11
CCl4+ Carbon tetrachloride cation 1 2B1 2 3
Cl3PO Phosphoryl chloride 0 1A1 1 234
SiCl4 Silane, tetrachloro- 0 1A1 1 240
HClO4 perchloric acid 0 1A 1 378
CHClCCl2 Trichloroethylene 0 1A' 1 238
CH2ClCCCl 1,3-dichloropropyne 0 1A' 1 547
CHCl2CCH 3,3-dichloropropyne 0 1A' 1 551
CHCl2CHO dichloroacetaldehyde 0 1A 1 262
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 0 1A' 1 264
CH3CFCl2 1,1-Dichloro-1-fluoroethane 0 1A' 1 42
CH3CCl3 Ethane, 1,1,1-trichloro- 0 1A1 1 237
CH2ClCHCl2 1,1,2-trichloroethane 0 1A 1 238
SiCl3CH3 methyltrichlorosilane 0 1A1 1 334
C3H5ClO Oxirane, (chloromethyl)- 0 1A 1 223
CH2ClCHClCH3 Propane, 1,2-dichloro- 0 1A 1 226
CH3CCl2CH3 Propane, 2,2-dichloro- 0 1A1 1 232
SiCl2(CH3)2 dichlorodimethylsilane 0 1A1 1 6
CH2CHCHClCH3 1-Butene, 3-chloro- 0 1A 1 223
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A' 1 413
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A 2 440
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 0 1A 1 223
CH2CClCH2CH3 1-Butene, 2-chloro- 0 1A' 1 221
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 0 1A' 1 220
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 0 1A' 1 221
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 0 1A' 1 222
CHClCHCH2CH3 (E)-1-Chloro-1-butene 0 1A 1 220
CH3CHClCH2CH3 Butane, 2-chloro- 0 1A 1 229
CH2ClCH2CH2CH3 Butane, 1-chloro- 0 1A' 1 225
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 0 1A1 1 224
CaCO3 Calcium Carbonate 0 1A1 1 217
CaCO3 Calcium Carbonate 0 1A' 2 25
TiF4 Titanium tetrafluoride 0 1A1 1 407
TiCl4 Titanium tetrachloride 0 1A1 1 199
GeF4 Germanium tetrafluoride 0 1A1 1 215
GeCl4 Germanium Tetrachloride 0 1A1 1 271
H2SeO4 Selenic acid 0 1A 1 327
BrONO2 Bromine nitrate 0 1A' 1 414
CF3Br Bromotrifluoromethane 0 1A1 1 230
CBrClF2 Methane, bromochlorodifluoro- 0 1A' 1 259
CBrCl2F bromodichlorofluoromethane 0 1A' 1 520
CBrCl3 Methane, bromotrichloro- 0 1A1 1 262
CBr2F2 Methane, dibromodifluoro- 0 1A' 1 288
CBr2Cl2 dibromodichloromethane 0 1A1 1 536
CFBr3 fluorotribromomethane 0 1A1 1 427
CBr3Cl tribromochloromethane 0 1A1 1 534
CBr4 Carbon tetrabromide 0 1A1 1 232
SiBr4 Silicon tetrabromide 0 1A1 1 428
CHBrCF2 1-Bromo-2,2-difluoroethylene 0 1A' 1 42
CH3CBr3 1,1,1-tribromoethane 0 1A1 1 315
CF3I trifluoroiodomethane 0 1A1 1 38
C6H2 hexatriyne 0 1Σg 1 419
C6H4 Benzyne 0 1A1 1 245
C6H4 (Z)-Hexa-1,5-diyne-3-ene 0 1A1 1 228
C6H4 (E)-Hexa-1,5-diyne-3-ene 0 1Ag 1 222
C6H5- phenyl anion -1 1A1 1 346
C6H5 phenyl 0 2A1 1 183
C6H6 Benzene 0 1A1g 1 238
C6H6+ Benzene cation 1 2E1G 1 17
C6H6 Benzvalene 0 1A1 1 500
C6H6 Hexa-1,5-diene-3-yne 0 1Ag 1 452
C6H6 2,4-Hexadiyne 0 1A1' 1 187
C6H6 2,4-Hexadiyne 0 1A1G 2 27
C6H6 Trimethylenecycopropane 0 1A' 1 388
C6H6 1,2,4,5-Hexatetraene 0 1Ag 1 539
C6H6 Fulvene 0 1A1 1 230
C6H7+ benzene, protonated 1 1A1 1 457
C6H8 1,3-Cyclohexadiene 0 1A 1 5
C6H8 1,4-Cyclohexadiene 0 1Ag 1 247
C6H8 Bicyclo[3.1.0]hex-2-ene 0 1A 1 213
C6H8 (E)-hexa-1,3,5-triene 0 1Ag 1 223
C6H8 Bicyclo[2.1.1]hex-2-ene 0 1A1 1 218
C6H8 3-Methylenecyclopentene 0 1A 1 217
C6H8 (Z)-hexa-1,3,5-triene 0 1A1 1 219
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 0 1Ag 1 252
C6H8 (Z)-hexa-2,3,4-triene 0 1A1 1 212
C6H8 (E)-hexa-2,3,4-triene 0 1A' 1 441
C6H10 cyclohexene 0 1A 1 227
C6H10 1,5-Hexadiene 0 1Ag 1 423
C6H10 1-Hexyne 0 1A' 1 221
C6H10 Cyclopentene, 1-methyl- 0 1A 1 218
C6H10 2-Hexyne 0 1A' 1 220
C6H10 1-Butyne, 3,3-dimethyl- 0 1A1 1 217
C6H10 3-Hexyne 0 1A1 1 63
C6H10 3-Hexyne 0 1A 2 1
C6H10 Cyclopentene, 3-methyl- 0 1A 1 221
C6H10 Cyclopentene, 4-methyl- 0 1A 1 219
C6H10 2,4-Hexadiene, (E,Z)- 0 1A' 1 218
C6H10 2,4-Hexadiene, (E,E)- 0 1Ag 1 218
C6H10 2,4-Hexadiene, (Z,Z)- 0 1A' 1 216
C6H10 1,4-Hexadiene, (Z)- 0 1A 1 216
C6H10 1,4-Hexadiene, (E)- 0 1A 1 218
C6H10 1,3-Hexadiene, (Z)- 0 1A' 1 218
C6H10 1,3-Hexadiene, (E)- 0 1A' 1 218
C6H10 Bicyclo[3.1.0]hexane 0 1A' 1 259
C6H12 Cyclopentane, methyl- 0 1A 1 215
C6H12 Cyclohexane 0 1A1g 1 227
C6H12 Cyclohexane 0 1A 2 235
C6H12 2,3-dimethylbut-1-ene 0 1A' 1 382
C6H12 2,3-dimethyl-but-2-ene 0 1A 1 2
C6H12 hex-1-ene 0 1A' 1 414
C6H12 (E)-3-methylpent-2-ene 0 1A 1 216
C6H12 3-methylenepentane 0 1A 1 88
C6H12 (Z)-3-methylpent-2-ene 0 1A 1 215
C6H12 cis-1,3-dimethylcyclobutane 0 1A1 1 53
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1Ag 1 54
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1A' 2 295
C6H12 (E)-2-Hexene 0 1A' 1 42
C6H12 (E)-2-Hexene 0 1A 2 228
C6H12 (E)-2-Hexene 0 1A' 3 11
C6H12 Ethylcyclobutane 0 1A 1 215
C6H12 (Z)-hex-3-ene 0 1A 1 362
C6H12 (Z)-hex-2-ene 0 1A 1 34
C6H12 (Z)-hex-2-ene 0 1A 2 279
C6H12 (E)-hex-3-ene 0 1AG 1 344
C6H12 cis-1,2-dimethylcyclobutane 0 1A' 1 53
C6H12 cis-1,2-dimethylcyclobutane 0 1A 2 27
C6H12 (1R,2R)-1,2-dimethylcyclobutane 0 1A 1 53
C4H6(CH3)2 1,1-dimethylcyclobutane 0 1A' 2 221
C6H14 Butane, 2,2-dimethyl- 0 1A' 1 225
C6H14 Butane, 2,3-dimethyl- 0 1Ag 1 256
C6H14 Pentane, 3-methyl- 0 1A' 1 219
C6H14 Pentane, 2-methyl- 0 1A 1 220
C6H14 Hexane 0 1Ag 1 226
C4N2 2-Butynedinitrile 0 1Σg 1 232
C4H2N2 Fumaronitrile 0 1Ag 1 414
C2H2N4 sym-tetrazine 0 1Ag 1 242
C3H3N3 1,3,5-Triazine 0 1A1' 1 202
CH3N5 5-Aminotetrazole 0 1A 1 220
C4H4N2 Succinonitrile 0 1Ag 1 236
C4H4N2 Pyridazine 0 1A1 1 234
C4H4N2 1,3-Diazine 0 1A1 1 232
C4H4N2 Pyrazine 0 1Ag 1 281
C2H4N4 1H-Tetrazole, 5-methyl- 0 1A' 1 225
C2H4N4 1H-Tetrazole, 1-methyl- 0 1A' 1 194
C2H4N4 2H-Tetrazole, 2-methyl- 0 1A 1 218
C5H5N Pyridine 0 1A1 1 243
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 0 1A' 1 234
B3N3H6 borazine 0 1A1' 1 240
C5H6N+ Pyridinium 1 1A1 1 434
C4H6N2 1H-Imidazole, 2-methyl- 0 1A' 1 217
C5H7N 1H-Pyrrole, 1-methyl- 0 1A 1 215
C5H7N Cyclobutanecarbonitrile 0 1A' 1 240
C5H7N (E)-3-Pentenenitrile 0 1A 1 223
C5H7N (Z)-2-Pentenenitrile 0 1A 1 219
C5H7N (E)-2-Pentenenitrile 0 1A' 1 219
C5H9N Pentanenitrile 0 1A' 1 225
C5H9N Propanenitrile, 2,2-dimethyl- 0 1A1 1 223
C5H9N 1,2,3,6-Tetrahydropyridine 0 1A 1 212
C5H9N Butanenitrile, 2-methyl- 0 1A 1 220
C5H11N Piperidine 0 1A' 1 195
C5H11N Piperidine 0 1A' 2 223
C5H11N Cyclopentanamine 0 1A' 1 219
C4H12N2 2-Methyl-1,2-propanediamine 0 1A' 1 218
C4H12N2 1,2-Butanediamine 0 1A 1 214
Li2CO3 Lithium Carbonate 0 1A1 1 6
C2O4-- oxalate anion -2 1Ag 1 78
C2O4-- oxalate anion -2 1A1 2 236
N2O4 Dinitrogen tetroxide 0 1Ag 1 231
C2H2O4 Oxalic Acid 0 1Ag 1 444
C2H3NO3 Oxamic acid 0 1A' 1 255
C2H3NO3 Oxamic acid 0 1A' 2 219
C4H4O2 2-Oxetanone, 4-methylene- 0 1A 1 218
C2H4CO3 Ethylene carbonate 0 1A1 1 395
C2H4CO3 Ethylene carbonate 0 1A 2 386
C2H4N2O2 Oxalamide 0 1Ag 1 248
C2H4O4 Formic acid dimer 0 1AG 1 363
C4H5NO Isoxazole, 5-methyl- 0 1A 1 217
C4H5NO 3-Methylisoxazole 0 1A 1 216
C2H5NO3 Nitric acid, ethyl ester 0 1A' 1 348
C5H6O 2H-Pyran 0 1A 1 528
C5H6O 2-methylfuran 0 1A 1 35
C5H6O 2-methylfuran 0 1A' 2 300
C5H6O Pentadienal 0 1A' 1 512
C5H6O 3-Methylfuran 0 1A' 1 304
C4H6O2 2-Propenoic acid, methyl ester 0 1A 1 216
C4H6O2 Crotonic Acid 0 1A' 1 306
C4H6O2 2,3-Butanedione 0 1Ag 1 234
C4H6O2 2,3-Butanedione 0 1A 2 51
C4H6O2 2,3-Butanedione 0 1Ag 3 49
C3H6O3 1,3,5-Trioxane 0 1A1 1 230
C2H6N2O2 Dimethylnitroamine 0 1A 1 217
C2H6N2O2 (E)-Azodioxymethane 0 1Ag 1 227
C2H6N2O2 (E)-Azodioxymethane 0 1AG 2 28
C4H7NO Methacrylamide 0 1A 1 216
C4H7NO 2-Pyrrolidinone 0 1A 1 252
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 0 1A' 1 223
C4H7NO Ethoxyacetonitrile 0 1A' 1 324
HCONH2CN2H4 formamide aminomethanimine dimer 0 1A 1 158
NH2COOC2H5 Urethane 0 1A 1 222
CH3CH(NH2)COOH Alanine 0 1A 1 225
NH2CH2CH2COOH β–alanine 0 1A 1 228
CH3NHCH2COOH Sarcosine 0 1A 1 230
CH3CH(CH3)ONO Isopropyl nitrite 0 1A 1 218
C3H7ONO Propyl nitrite 0 1A' 1 236
C3H7ONO Propyl nitrite 0 1A 2 287
C5H8O 2H-Pyran, 3,4-dihydro- 0 1A 1 221
C5H8O Cyclopentanone 0 1A 1 403
C5H8O Methyl cyclopropyl ketone 0 1A' 1 385
C5H8O Furan, 2,3-dihydro-5-methyl- 0 1A 1 220
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 0 1A 1 454
C4H8O2 1,4-Dioxane 0 1Ag 1 224
C4H8O2 Ethyl acetate 0 1A' 1 25
C4H8O2 Ethyl acetate 0 1A' 2 403
C4H8O2 1,3-Dioxolane, 2-methyl- 0 1A 1 217
C4H8O2 1,3-Dioxane 0 1A' 1 241
N(CH3)2CONH2 Urea, N,N-dimethyl- 0 1A 1 218
NH2CONHC2H5 Urea, ethyl- 0 1A 1 219
C4H8O2 Ethene, 1,1-dimethoxy- 0 1A1 1 216
C4H8O2 Butanoic acid 0 1A 1 445
C3H8O3 1,2,3-Propanetriol 0 1A 1 217
C4H9NO Butanamide 0 1A 1 218
C4H9NO Propanamide, 2-methyl- 0 1A 1 217
C5H10O 2-methylbutyraldehyde 0 1A 1 409
C5H10O 3-Pentanone 0 1A1 1 196
C5H10O Cyclopentanol 0 1A 1 218
C5H10O 2-Pentanone 0 1A' 1 73
C5H10O 2-Pentanone 0 1A 2 123
C5H10O Pentanal 0 1A' 1 230
C5H10O 2H-Pyran, tetrahydro- 0 1A' 1 224
C5H10O 2-Butanone, 3-methyl- 0 1A 1 212
C5H10O Oxetane, 3,3-dimethyl- 0 1A' 1 218
C4H10O2 1,3-Butanediol 0 1A 1 221
C4H10O2 1,4-Butanediol 0 1Ag 1 226
C4H10O2 Ethane, 1,2-dimethoxy- 0 1Ag 1 218
C4H10O2 1,1-Dimethoxyethane 0 1A' 1 218
C4H11NO Diethylhydroxylamine 0 1A' 1 219
C5H12O 1-Pentanol 0 1A' 1 223
C5H12O 1-Butanol, 3-methyl- 0 1A' 1 220
C5H12O 1-Butanol, 2-methyl- 0 1A 1 219
C5H12O 3-Pentanol 0 1A 1 223
C5H12O 2-Butanol, 3-methyl- 0 1A 1 214
C5H12O Butane, 1-methoxy- 0 1A' 1 217
C5H12O Propane, 1-ethoxy- 0 1A' 1 222
C5H12O Propane, 2-methoxy-2-methyl- 0 1A' 1 218
C5H12O 2-Pentanol 0 1A 1 211
CF3CN Acetonitrile, trifluoro- 0 1A1 1 235
CF3CN+ Acetonitrile, trifluoro- cation 1 2A' 1 51
B2F4 Diboron tetrafluoride 0 1AG 1 155
B2F4 Diboron tetrafluoride 0 1A1 2 99
B2F4 Diboron tetrafluoride 0 1A 3 47
C2F4 Tetrafluoroethylene 0 1Ag 1 239
C2F4+ Tetrafluoroethylene cation 1 2B3u 1 49
CF3OF Trifluoromethylhypofluorite 0 1A' 1 426
CF3CHO trifluoroacetaldehyde 0 1A' 1 266
CHF2CHF2 1,1,2,2-tetrafluoroethane 0 1AG 1 340
CF3CH2F 1,1,1,2-tetrafluoroethane 0 1A' 1 238
CF3COOH trifluoroacetic acid 0 1A' 1 327
Na2CO3 Sodium Carbonate 0 1A1 1 336
SiF5- silicon pentafluoride anion -1 1A1' 1 746
PF5 Phosphorus pentafluoride 0 1A1' 1 226
N3P3 1,​3,​5,​2,​4,​6-​Triazatriphosphorine 0 1A1' 1 603
MgSO4 Magnesium Sulfate 0 1A1 1 460
SF5 Sulfur pentafluoride 0 2A1 1 375
SF5 Sulfur pentafluoride 0 2A' 2 25
SF5+ pentafluoro sulfur cation 1 1A1' 1 455
C3H4O2S 2H-Thiete-1,1-dioxide 0 1A' 1 209
C2H4N2S2 Ethanedithioamide 0 1AG 1 447
C2H4N2S2 Ethanedithioamide 0 1A 2 1
C3H4S3 1,3-Dithiolane-2-thione 0 1A 1 208
C4H5NS 4-Methylthiazole 0 1A 1 207
C5H6S Thiophene, 2-methyl- 0 1A' 1 208
C5H6S Thiophene, 3-methyl- 0 1A' 1 213
C4H6OS Dihydro-3-(2H)-thiophenone 0 1A 1 211
C4H6OS Dihydro-2-(3H)-thiophenone 0 1A 1 210
C4H6OS Vinyl sulfoxide 0 1A' 1 239
C4H6OS 4,5-dihydrothiophene-3-ol 0 1A 1 72
C4H6OS 2,5-dihydrothiophene-3-ol 0 1A 1 72
C4H6OS 4,5-dihydrothiophene-2-ol 0 1A 1 72
C4H6OS 2,3-dihydrothiophene-2-ol 0 1A 1 72
CH6N4S Carbonothioic dihydrazide 0 1A 1 204
C2H6O3S Sulfurous acid, dimethyl ester 0 1A' 1 213
C3H6S3 1,3,5-Trithiane 0 1A1 1 461
C3H6S3 Carbonotrithioic acid, dimethyl ester 0 1A1 1 213
C4H8OS s-Ethyl thioacetate 0 1A 1 209
C3H8O2S (Methylsulfonyl)ethane 0 1A 1 211
C5H10S 2H-Thiopyran, tetrahydro- 0 1A' 1 236
C5H10S Cyclopentanethiol 0 1A 1 210
C5H10S Thiophene, tetrahydro-2-methyl- 0 1A 1 210
C5H10S Thiophene, tetrahydro-3-methyl- 0 1A 1 208
C5H10S 3-Ethylthio-1-propene 0 1A' 1 208
C4H10OS Diethyl sulfoxide 0 1A 1 207
C4H10S2 1,4-Butanedithiol 0 1Ag 1 211
C5H12S 1-Pentanethiol 0 1A' 1 210
C5H12S 1-Butanethiol, 3-methyl- 0 1A' 1 208
C5H12S Butane, 1-(methylthio)- 0 1A' 1 208
C5H12S 1-Propanethiol, 2,2-dimethyl- 0 1A' 1 155
C5H12S 2-Butanethiol, 2-methyl- 0 1A 1 203
C5H12S 1-Butanethiol, 2-methyl- 0 1A 1 205
C5H12S 2-Butanethiol, 3-methyl- 0 1A 1 206
C5H12S Ethyl propyl sulfide 0 1A' 1 208
C5H12S Propane, 2-(ethylthio)- 0 1A' 1 207
C5H12S Propane, 2-methyl-2-(methylthio)- 0 1A' 1 209
ClCOClCO Oxalyl chloride 0 1AG 1 448
ClF5 chlorinepentafluoride 0 1A1 1 250
ClF5 chlorinepentafluoride 0 1A1' 2 29
CF2CCl2 difluorodichloroethylene 0 1A1 1 451
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 0 1A1 1 451
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 0 1AG 1 451
B2Cl4 Diboron tetrachloride 0 1A1 1 434
B2Cl4 Diboron tetrachloride 0 1A 2 28
C2Cl4 Tetrachloroethylene 0 1Ag 1 227
PCl5 Phosphorus pentachloride 0 1A1' 1 228
CCl3CHO trichloroacetaldehyde 0 1A' 1 262
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 0 1AG 1 439
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 0 1A' 1 262
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 0 1A 1 438
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 0 1A' 1 438
C4H3ClO Furan, 2-chloro 0 1A' 1 415
C4H3ClO Furan,3-chloro 0 1A' 1 416
C3H5ClO2 Carbonochloridic acid, ethyl ester 0 1A 1 207
C3H5Cl3 Propane, 1,2,3-trichloro- 0 1A' 1 202
C4H8Cl2 1,4-Dichlorobutane 0 1Ag 1 217
C4H8Cl2 Butane, 1,2-dichloro- 0 1A 1 208
C4H8Cl2 Butane, 1,3-dichloro- 0 1A 1 211
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 0 1A 1 5
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 0 1Ag 1 209
C4H9ClO 1-Chloro-2-ethoxyethane 0 1A' 1 208
C5H11Cl Pentane, 1-chloro- 0 1A' 1 218
SOF4 Sulfur tetrafluoride oxide 0 1A1 1 474
AsF5 Arsenic pentafluoride 0 1A1' 1 253
BrF5 bromine pentafluoride 0 1A1 1 226
CH2BrCBr3 1,1,1,2-tetrabromo ethane 0 1A' 1 536
C6H5CH2 benzyl radical 0 2B1 1 243
C7H7 cycloheptatrienyl radical 0 2A2 1 43
C7H7 cycloheptatrienyl radical 0 2A" 2 27
C7H7+ cycloheptatrienyl cation 1 1A1' 1 48
C6H5CH3 toluene 0 1A' 1 210
C7H8 Norbornadiene 0 1A1 1 239
C7H10 Norbornene 0 1A' 1 453
C7H12 Norbornane 0 1A1 1 257
C7H14 cycloheptane 0 1A 1 324
C7H16 heptane 0 1A1 1 230
C7H16 3-methylhexane 0 1A 1 170
C7H16 2-methylhexane 0 1A 1 221
C6H7N 2-Methylpyridine 0 1A' 1 48
C6H5NH2 aniline 0 1A' 1 202
C6H13N cyclohexanamine 0 1A 1 219
C6H13N 2-Methylpiperidine 0 1A 1 74
C6H15N triethylamine 0 1A 1 277
N2O5 Dinitrogen pentoxide 0 1A' 1 68
N2O5 Dinitrogen pentoxide 0 1A 2 74
C4H2O3 Maleic Anhydride 0 1A1 1 203
C5H4O2 4-Cyclopentene-1,3-dione 0 1A1 1 240
C5H4O2 furfural 0 1A' 1 235
C5H4O2 furfural 0 1A' 2 227
C6H5O phenoxy radical 0 2B1 1 112
C5H5NO 3-Pyridinol 0 1A' 1 97
C5H5NO 2-Pyridinol 0 1A' 1 97
C5H5NO 4-Pyridinol 0 1A' 1 97
C5H5NO 3(2H)-Pyridinone 0 1A' 1 97
C5H5NO 3(6H)-Pyridinone 0 1A' 1 97
C5H5NO 3(4H)-Pyridinone 0 1A' 1 97
C5H5NO 2(5H)-Pyridinone 0 1A' 1 96
C5H5NO 2(3H)-Pyridinone 0 1A 1 97
C5H5NO 4(3H)-Pryidinone 0 1A' 1 97
C5H5NO 4(1H)-Pryidinone 0 1A' 1 97
C5H5NO 2(1H)-Pyridinone 0 1A' 1 98
C6H5OH phenol 0 1A' 1 220
C6H6O 2,5-Cyclohexadienone 0 1A1 1 400
C6H6O 2,4-Cyclohexadienone 0 1A 1 69
HO2CCHNH2CH2OH Serine 0 1A 1 343
C5H8O2 Acetylacetone 0 1A 1 363
C6H10O cyclohexanone 0 1A' 1 226
C6H12O hexanal 0 1A' 1 6
C3H7OC3H7 di-n-propyl ether 0 1A1 1 272
C3H7OC3H7 di-n-propyl ether 0 1A 2 280
F2CCCF2 tetrafluoroallene 0 1A1 1 504
CF3COO- trifluoro acetate anion -1 1A' 1 451
CF3COF trifluoroacetyl fluoride 0 1A' 1 406
CF3CHF2 pentafluoroethane 0 1A' 1 466
C6H5F Fluorobenzene 0 1A1 1 234
PF6- Hexafluorophosphate ion -1 1A1G 1 474
PF6 Hexafluorophosphate neutral 0 2B2 1 468
SF6 Sulfur Hexafluoride 0 1A1G 1 249
CF3COCl trifluoroacetyl chloride 0 1A' 1 38
SF5Cl sulfur chloropentafluoride 0 1A1 1 461
CF3CHFCl 1,1,1,2-tetrafluorochloroethane 0 1A 1 42
CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 0 1A' 1 42
C6H5Cl chlorobenzene 0 1A1 1 244
SeF6 Selenium hexafluoride 0 1A1G 1 383
C6H5Br bromobenzene 0 1A1 1 211
C8H6 Calicene 0 1A1 1 363
C8H6 Pentalene 0 1Ag 1 288
C6H5CCH phenylacetylene 0 1A1 1 227
C8H6 benzocyclobutadiene 0 1A1 1 289
C6H5CHCH2 Styrene 0 1A' 1 231
C8H8 cubane 0 1A1G 1 240
C8H8 cyclooctatetraene 0 1A1 1 213
C6H5CH2CH3 Ethylbenzene 0 1A' 1 228
CH3C6H4CH3 paraxylene 0 1Ag 1 20
CH3C6H4CH3 meta-xylene 0 1A' 1 52
C8H14 Bicyclo[2.2.2]octane 0 1A1' 1 346
C8H14 Bicyclo[2.2.2]octane 0 1A1 2 224
C8H16 cyclooctane 0 1A1 1 354
C8H16 cyclooctane 0 1A 2 40
C8H16 cyclooctane 0 1A' 3 420
C8H18 Octane 0 1AG 1 179
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 1 336
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 2 26
C6H5CN phenyl cyanide 0 1A1 1 219
C6H12N2 Triethylenediamine 0 1A1' 1 233
C6H12N2 Triethylenediamine 0 1A1 2 238
C6H4O2 parabenzoquinone 0 1Ag 1 237
C4H4N2O2 Uracil 0 1A' 1 41
C6H5NO nitrosobenzene 0 1A' 1 6
C6H5CHO benzaldehyde 0 1A' 1 224
C6H5OCH3 Anisole 0 1A' 1 233
C5H9NO2 Proline 0 1A 1 356
C6H12O2 Hexanoic acid 0 1A1 1 238
C6H12O2 Methyl pivalate 0 1A 1 216
C4F4 tetrafluorcyclobutadiene 0 1A1G 1 338
C4F4 tetrafluorcyclobutadiene 0 1AG 2 334
C2F6 hexafluoroethane 0 1A1g 1 261
C6H4F2 orthodifluorobenzene 0 1A1 1 238
C6H4F2 metadifluorobenzene 0 1A1 1 4
C6H4F2 1,4-difluorobenzene 0 1Ag 1 242
S4N4 Tetrasulfur tetranitride 0 1A1 1 501
S8 Octasulfur 0 1A1 1 221
CF3CF2Cl pentafluorochloroethane 0 1A' 1 264
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 0 1Ag 1 262
CF3CFCl2 1,1-Dichlorotetrafluoroethane 0 1A' 1 41
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 0 1A 1 196
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 0 1A' 2 10
C2Cl6 hexachloroethane 0 1A1g 1 172
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 0 1AG 1 457
C6H4Cl2 1,2-dichlorobenzene 0 1A1 1 390
C6H4Cl2 1,4-dichlorobenzene 0 1AG 1 491
C6H4Cl2 1,3-dichlorobenzene 0 1A1 1 354
C9H8 Indene 0 1A' 1 283
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 0 1A1 1 303
C9H12 n-propyl benzene 0 1A' 1 268
C9H20 Nonane 0 1A1 1 370
C(CN)4 tetracyanomethane 0 1A1 1 376
C5H4N4 purine 0 1A 1 258
C8H7N Indole 0 1A' 1 200
C3H3N3O3 cyanuric acid 0 1A1' 1 370
C6H5NO2 Nitrobenzene 0 1A1 1 176
C6H5COOH benzoic acid 0 1A' 1 249
CH3COC6H5 acetophenone 0 1A 1 286
CH3COC6H5 acetophenone 0 1A' 2 39
C6H3F3 Benzene trifluoride 123 0 1A1 1 314
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 0 1A1' 1 286
C10H8 naphthalene 0 1Ag 1 451
C10H8 Azulene 0 1A1 1 397
C10H8 Azulene 0 1A' 2 27
C10H16 adamantane 0 1A1 1 225
C10H22 Decane 0 1AG 1 341
C6N4- tetracyanoethylene anion -1 2B2G 1 37
C6N4 Tetracyanoethylene 0 1AG 1 283
C4F6 perfluorobutadiene 0 1Ag 1 299
C4F6 perfluorobutadiene 0 1A 2 293
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 0 1A' 1 254
C3F8 perfluoropropane 0 1A1 1 219
C3F8 perfluoropropane 0 1A 2 1
Fe(CO)5 Iron pentacarbonyl 0 1A1 1 30
Fe(CO)5 Iron pentacarbonyl 0 1A1' 2 31
Fe(C5H5)2 ferrocene 0 1A1' 1 45
Fe(C5H5)2 ferrocene 0 1A1g 2 31
B12H12 Dodecahydrododecaborate(2-) -2 1AG 1 1
C12H8 Acenaphthylene 0 1A1 1 36
C12H8 biphenylene 0 1Ag 1 428
C12H10 biphenyl 0 1A 1 194
C12H10 Heptalene 0 1A 1 271
C6H12O6 Inositol 0 1A1G 1 306
C6F6 hexafluorobenzene 0 1A1G 1 189
C14H10 Phenanthrene 0 1A1 1 35
C14H10 Anthracene 0 1Ag 1 179
C14H14 Bibenzyl 0 1A 1 16
C12H10N2 azobenzene 0 1AG 1 313
C6H5COC6H5 benzophenone 0 1A1 1 6
C6H5COC6H5 benzophenone 0 1A 2 6
C16H10 Pyrene 0 1Ag 1 267
C19H16 Triphenylmethane 0 1A 1 5
C24H12 Coronene 0 1A1G 1 287
C60 Buckminsterfullerene 0 1AG 1 281