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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 1 852
H+ Hydrogen atom cation 1 1 424
D- Deuterium atom anion -1 2S 1 24
D Deuterium atom 0 1S 1 206
D+ Deuterium atom cation 1 1 24
H2- hydrogen diatomic anion -1 2Σu+ 1 623
H2 Hydrogen diatomic 0 1Σg 1 953
H2+ Hydrogen cation 1 2Σg+ 1 554
D2 Deuterium diatomic 0 1Σg 1 339
HD Deuterium hydride 0 1Σg 1 319
H3+ hydrogen trimer cation 1 1A1' 1 254
He- Helium atom anion -1 2S 1 55
He Helium atom 0 1S 1 908
He Helium atom 0 3S 1 634
He+ Helium atom cation 1 2S 1 643
HeH Helium hydride 0 2Σ 1 56
HeH+ Helium hydride cation 1 1Σ 1 600
He2+ helium diatomic cation 1 2Σu 1 612
Li- Lithium atom anion -1 1S 1 592
Li Lithium atom 0 2S 1 887
Li+ Lithium atom cation 1 1S 1 490
LiH- lithium hydride anion -1 2Σ 1 86
LiH Lithium Hydride 0 1Σ 1 909
LiH+ lithium hydride cation 1 2Σ 1 573
HeLi+ Helium Lithium cation 1 1Σ 1 619
Be- Beryllium atom anion -1 2P 1 63
Be Beryllium atom 0 1S 1 839
Be+ Beryllium atom cation 1 2S 1 553
BeH- berylium monohydride anion -1 1Σ 1 295
BeH beryllium monohydride 0 2Σ 1 610
BeH+ beryllium monohydride cation 1 1Σ 1 309
BeH2 beryllium dihydride 0 1Σg 1 455
BeH2+ Beryllium dihydride cation 1 2Σ 1 410
BeH2+ Beryllium dihydride cation 1 2Σu 2 380
BeH2+ Beryllium dihydride cation 1 2B2 3 595
B- Boron atom anion -1 3P 1 64
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 90
BH- boron monohydride anion -1 4Σ 1 400
BH Boron monohydride 0 1Σ 1 596
BH Boron monohydride 0 3Π 1 507
BH+ boron monohydride cation 1 2Σ 1 95
BH2- boron dihydride anion -1 3B1 1 398
BH2- boron dihydride anion -1 1A1 1 389
BH2 boron dihydride 0 2A1 1 354
BH2+ Boron dihydride cation 1 1Σg 1 380
BH3- boron trihydride anion -1 2A2" 1 59
BH3- boron trihydride anion -1 2A1 2 40
BH3 boron trihydride 0 1A1' 1 501
BH3+ boron trihydride cation 1 2E' 1 295
BH3+ boron trihydride cation 1 2B2 2 636
BH3+ boron trihydride cation 1 2A1 3 607
BH4- borohydride anion -1 1A1 1 635
BH4 borohydride 0 2B2 1 521
BH4 borohydride 0 2B2 2 20
C- Carbon atom anion -1 4S 1 67
C- Carbon atom anion -1 2D 1 485
C Carbon atom 0 3P0 1 1157
C Carbon atom 0 3P1 1 746
C+ Carbon atom cation 1 2P 1 540
CH- methylidyne anion -1 3Σ 1 100
CH Methylidyne 0 2Π1/2 1 710
CH Methylidyne 0 4Σ- 1 265
CH+ Methylidyne cation 1 1Σ 1 297
CH2- methylene anion -1 2B1 1 698
CH2 Methylene 0 3B1 1 612
CH2 Methylene 0 3Σg 2 496
CH2 Methylene 0 1A1 1 487
CH2+ methylene cation 1 2A1 1 544
CH2+ methylene cation 1 2Π 2 504
CH3- methyl anion -1 1A1 1 605
CH3 Methyl radical 0 2A1 1 718
CH3+ methyl cation 1 1A1' 1 538
CH4- Methane anion -1 2A1 1 479
CH4- Methane anion -1 2A1 2 355
CH4 Methane 0 1A1 1 1045
CH4+ Methane cation 1 2B1 1 79
CH4+ Methane cation 1 2T2 2 250
CH4+ Methane cation 1 2B2 3 243
CD4 methane-d4 0 1A1 1 372
CH3D methane-d 0 1A1 1 375
CH2D2 methane-d2 0 1A1 1 375
CHD3 methane-d3 0 1A1 1 375
N- Nitrogen atom anion -1 3S 1 64
N Nitrogen atom 0 4S 1 1017
N Nitrogen atom 0 2D 1 520
N+ Nitrogen atom cation 1 3P 1 559
NH- Imidogen anion -1 2Π 1 92
NH Imidogen 0 3Σ- 1 358
NH Imidogen 0 1Δ 1 12
NH Imidogen 0 1Σ+ 1 279
NH+ imidogen cation 1 2Π 1 102
NH2- amino anion -1 1A1 1 293
NH2 Amino radical 0 2B1 1 786
NH2+ Amino cation 1 3B1 1 615
NH2+ Amino cation 1 1A1 1 588
ND2 Amidogen-d2 0 2B1 1 365
NH3- Ammonia anion -1 2A1 1 515
NH3 Ammonia 0 1A1 1 1073
NH3+ ammonia cation 1 2A2" 1 515
ND3 Ammonia-d3 0 1A1 1 337
NH4 Ammonium radical 0 2A1 1 662
NH4+ ammonium cation 1 1A1 1 530
O- Oxygen atom anion -1 2P 1 68
O Oxygen atom 0 3S 1 1117
O+ Oxygen atom cation 1 4S 1 561
OH- hydroxide anion -1 1Σ 1 619
OH Hydroxyl radical 0 2Π 1 1155
OH+ hydoxyl cation 1 3Σ 1 731
OH+ hydoxyl cation 1 3Π 1 45
OH+ hydoxyl cation 1 1Σ 1 288
DO Hydroxyl-d 0 2Π 1 278
H2O- water anion -1 2A1 1 704
H2O- water anion -1 2A' 2 658
H2O Water 0 1A1 1 1204
H2O+ water cation 1 2B1 1 644
D2O Deuterium oxide 0 1A1 1 365
HDO Water-d1 0 1A1 1 673
H3O+ hydronium cation 1 1A1 1 540
F- Fluorine atom anion -1 1S 1 658
F Fluorine atom 0 2P 1 1158
F+ Fluorine atom cation 1 3S 1 920
F+ Fluorine atom cation 1 1D 1 535
HF- hydrogen fluoride anion -1 2Σ 1 643
HF Hydrogen fluoride 0 1Σ 1 1071
HF+ hydrogen fluoride cation 1 2Π 1 659
DF Hydrofluoric acid-d 0 1Σ 1 389
H2F+ dihydrogen fluoride cation 1 1A1 1 246
Ne- Neon atom anion -1 2S 1 63
Ne Neon atom 0 1S 1 881
Ne Neon atom 0 [3/2] 1 657
Ne+ Neon atom cation 1 2P 1 508
NeH neon hydrogen 0 2Σ 1 444
NeH+ neon hydrogen cation 1 1Σ 1 293
Na- Sodium atom anion -1 1S 1 280
Na Sodium atom 0 2S 1 752
Na+ Sodium atom cation 1 1S 1 477
NaH- sodium hydride anion -1 2Σ 1 267
NaH sodium hydride 0 1Σ 1 479
NaH+ sodium hydride cation 1 2Σ 1 461
Mg- Magnesium atom anion -1 2P 1 63
Mg Magnesium atom 0 1S 1 839
Mg+ Magnesium atom cation 1 2S 1 551
MgH- magnesium monohydride anion -1 1Σ 1 288
MgH magnesium monohydride 0 2Σ 1 745
MgH+ magnesium monohydride cation 1 1Σ 1 294
MgH2 magnesium dihydride 0 1Σg 1 581
Al- Aluminum atom anion -1 3P 1 703
Al- Aluminum atom anion -1 1D 1 56
Al Aluminum atom 0 2P 1 964
Al+ Aluminum atom cation 1 1S 1 999
AlH- aluminum monohydride anion -1 2Π 1 70
AlH aluminum monohydride 0 1Σ 1 348
AlH+ aluminum monohydride cation 1 2Σ 1 83
AlH2- aluminum dihydride anion -1 1A1 1 273
AlH2 aluminum dihydride 0 2A1 1 322
AlH2+ aluminum dihydride cation 1 1Σg 1 280
AlH3- aluminum trihydride anion -1 2A2" 1 306
AlH3- aluminum trihydride anion -1 2 669
AlH3 aluminum trihydride 0 1A1' 1 586
AlH3+ aluminum trihydride cation 1 2E 1 77
AlH3+ aluminum trihydride cation 1 2A1 2 269
AlH4- Aluminum tetrahydride anion -1 1A1 1 241
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 1 539
SiH- silicon monohydride anion -1 3Σ 1 412
SiH Silylidyne 0 2Π 1 816
SiH+ silicon monohydride cation 1 1Σ 1 519
SiH2- silicon dihydride anion -1 2B1 1 301
SiH2 silicon dihydride 0 1A1 1 338
SiH2 silicon dihydride 0 3B1 1 491
SiH2+ silicon dihydride cation 1 2A1 1 314
SiH3- Silyl anion -1 1A1 1 306
SiH3 Silyl radical 0 2A1 1 868
SiH3+ Silyl cation 1 1A1' 1 688
SiH4 Silane 0 1A1 1 820
SiH4+ Silane cation 1 2B1 1 72
SiH2D2 silane-d2 0 1A1 1 631
SiH5+ Silane, protonated 1 1A' 1 645
P- Phosphorus atom anion -1 3P 1 63
P Phosphorus atom 0 4S 1 1101
P+ Phosphorus atom cation 1 3P 1 73
PH- phosphorus monohydride anion -1 2Π 1 274
PH phosphorus monohydride 0 3Σ- 1 739
PH phosphorus monohydride 0 1Δ 1 285
PH phosphorus monohydride 0 1Σ+ 1 61
PH+ phosphorus monohydride cation 1 2Π 1 80
PH2- Phosphino anion -1 1A1 1 277
PH2 Phosphino radical 0 2B1 1 255
PH2+ Phosphino cation 1 1A1 1 285
PH3 Phosphine 0 1A1 1 704
PH3+ Phosphine cation 1 2A1 1 716
PH4 Phosphoranyl radical 0 2A1 1 681
PH4+ phosphonium cation 1 1A1 1 578
S- Sulfur atom anion -1 2P 1 612
S Sulfur atom 0 3P 1 1181
S Sulfur atom 0 1 624
S+ Sulfur atom cation 1 4S 1 531
DS Mercapto-d 0 2Π 1 255
HS- mercapto anion -1 1Σ 1 634
HS Mercapto radical 0 2Π 1 768
HS+ sulfur monohydride cation 1 3Σ 1 646
HS+ sulfur monohydride cation 1 1Π 1 43
H2S- Hydrogen sulfide anion -1 2B2 1 50
H2S- Hydrogen sulfide anion -1 2A' 2 386
H2S Hydrogen sulfide 0 1A1 1 863
H2S+ Hydrogen sulfide cation 1 2B1 1 833
D2S Hydrogen sulfide-d2 0 1A1 1 327
H3S+ Sulfonium cation 1 1A1 1 812
Cl- Chlorine atom anion -1 1S 1 656
Cl- Chlorine atom anion -1 1 25
Cl Chlorine atom 0 2P 1 1185
Cl+ Chlorine atom cation 1 3P 1 918
Cl+ Chlorine atom cation 1 1D 1 537
HCl- hydrogen chloride anion -1 2Σ 1 621
HCl Hydrogen chloride 0 1Σ 1 1218
HCl+ hydrogen chloride cation 1 2Π 1 826
DCl Hydrochloric acid-d 0 1Σ 1 316
H2Cl+ dihydrogen monochloride cation 1 1A1 1 784
Ar- Argon atom anion -1 2S 1 64
Ar Argon atom 0 1S 1 793
Ar+ Argon atom cation 1 2P 1 62
ArH+ Argon hydride cation 1 1Σ 1 700
H2Ar H2 Ar dimer 0 1Σ 1 475
K- Potassium atom anion -1 1S 1 183
K Potassium atom 0 2S 1 481
K+ Potassium atom cation 1 1S 1 177
KH Potassium hydride 0 1Σ 1 427
KH+ Potassium hydrogen cation 1 2Σ 1 253
Ca- Calcium atom anion -1 2D 1 44
Ca Calcium atom 0 1S 1 295
Ca+ Calcium atom cation 1 2S 1 45
CaH Calcium monohydride 0 2Σ 1 348
CaH+ Calcium monohydride cation 1 2Σ 1 313
CaH2 Calcium Hydride 0 1Σg 1 202
CaH2 Calcium Hydride 0 1A1 2 52
Sc Scandium atom 0 2D 1 454
Sc Scandium atom 0 4F 1 25
Sc+ Scandium cation 1 3D 1 448
ScH Scandium monohydride 0 1Σ 1 439
ScH+ Scandium monohydride cation 1 2Σ 1 468
ScH3 Scandium trihydride 0 1A1' 1 441
ScH3 Scandium trihydride 0 1A1 2 447
Ti- Titanium atom anion -1 4F 1 26
Ti Titanium atom 0 3F 1 98
Ti+ Titanium atom cation 1 2D 1 26
TiH Titanium monohydride 0 4Φ 1 456
V Vanadium atom 0 4F 1 463
V+ Vanadium atom cation 1 5D 1 564
CrH Chromium hydride 0 6Σ 1 448
CrH+ Chromium hydride cation 1 5Σ 1 510
Fe Iron atom 0 5D 1 37
Ni Nickel atom 0 3F 1 3
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 1 263
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 1 231
ZnH+ Zinc, protonated 1 1Σ 1 616
ZnH2 Zinc hydride 0 1Σg 1 176
ZnH2 Zinc hydride 0 1A1 2 47
Ga- Gallium atom anion -1 3P 1 671
Ga Gallium atom 0 2P 1 667
Ga+ Gallium atom cation 1 1S 1 672
GaH Gallium monohydride 0 1Σ 1 634
GaH+ Gallium monohydride cation 1 2Σ 1 709
GaH3 Gallium trihydride 0 1A1' 1 369
Ge- Germanium anion -1 4S 1 672
Ge Germanium atom 0 3P 1 655
Ge+ Germanium cation 1 2P1/2 1 657
GeH germylidene 0 2Π 1 702
GeH+ Germaniun monohyrdide cation 1 1Σ 1 491
GeH2- germylene anion -1 2B1 1 391
GeH2 germylene 0 1A1 1 587
GeH3 Germyl radical 0 2A1 1 660
GeH3+ germyl cation 1 1A1' 1 687
GeH4 Germane 0 1A1 1 590
As- Arsenic anion -1 3P 1 686
As Arsenic atomic 0 4S 1 688
As+ Arsenic cation 1 3P 1 663
AsH Arsenic monohydride 0 3Σ 1 668
AsH Arsenic monohydride 0 1Σ 1 363
AsH+ Arsenic monohydride cation 1 2Π 1 361
AsH2 Arsenic dihydride 0 2A1 1 68
AsH2+ Arsenic dihydride cation 1 1A1 1 370
AsH3 Arsine 0 1A1 1 633
AsH3+ Arsine cation 1 2A1 1 668
AsH4+ Arsonium 1 1A1 1 602
Se- Selenium atom anion -1 2P 1 718
Se Selenium atom 0 3P 1 744
Se+ Selenium atom cation 1 4S 1 719
HSe- selenium monohydride anion -1 1Σ 1 680
HSe Selenium monohydride 0 2Π 1 736
HSe+ selenium monohydride cation 1 3Σ 1 731
HSe+ selenium monohydride cation 1 1Σ 1 257
H2Se Hydrogen selenide 0 1A1 1 746
H2Se+ Hydrogen selenide cation 1 2B1 1 734
H3Se+ Hydrogen Selenide, protonated 1 1A1 1 678
Br- Bromine atom anion -1 1S 1 717
Br Bromine atom 0 2P 1 764
Br+ Bromine atom cation 1 3P 1 701
HBr- hydrogen bromide anion -1 2Σ 1 718
HBr hydrogen bromide 0 1Σ 1 735
HBr+ hydrogen bromide cation 1 2Π 1 732
H2Br+ protonated hydrogen bromide 1 2A1 1 681
Kr Krypton atom 0 1S 1 592
Kr+ Krypton cation 1 2P 1 610
KrH+ Protonated Krypton 1 1Σ 1 571
Sn Tin atom 0 3P0 1 155
Sn+ Tin cation 1 2P1/2 1 152
SnH4 Stannane 0 1A1 1 144
Sb Antimony atom 0 4S 1 141
SbH Antimony monohydride 0 3Σ 1 153
SbH3 Stibine 0 1A1 1 144
Te Tellurium atom 0 3P2 1 161
Te+ Tellurium atom cation 1 4S 1 143
TeH Telluryl radical 0 2Π 1 154
H2Te Hydrogen Telluride 0 1A1 1 144
I- Iodine atom anion -1 1S 1 141
I Iodine atom 0 2P 1 212
I+ Iodine atom cation 1 3P 1 142
HI Hydrogen iodide 0 1Σ 1 155
HI+ Hydrogen iodide cation 1 2Π 1 112
H2I+ Iodonium 1 1A1 1 116
Xe Xenon atom 0 1S 1 157
XeH+ Xenon, protonated 1 1Σ 1 152
Li2- lithium diatomic anion -1 2Σu 1 84
Li2 Lithium diatomic 0 1Σg 1 505
Li2 Lithium diatomic 0 3Σu 1 52
Li2+ lithium diatomic cation 1 2Σg 1 86
LiBe Lithium Beryllium 0 2Σ 1 359
Be2- Beryllium diatomic anion -1 2Πu 1 87
Be2 Beryllium diatomic 0 1Σg 1 438
Be2 Beryllium diatomic 0 3Πg 1 434
Be2+ Beryllium diatomic cation 1 2Σu 1 104
LiB Lithium boride 0 3Π 1 538
BeB Beryllium monoboride 0 2Π 1 478
B2- Boron diatomic anion -1 4Σg 1 83
B2 Boron diatomic 0 3Σg 1 550
B2 Boron diatomic 0 1Σg 1 469
B2 Boron diatomic 0 5Σu 1 457
B2+ Boron diatomic cation 1 2Π 1 518
HBBH Diborane(2) 0 3ΣG 1 683
LiBH4 Lithium borohydride 0 1A1 1 367
B2H4 Diborane(4) D2d 0 1A1 1 695
HBHHBH Diborane(4) C2V 0 1A1 1 544
B2H6 Diborane 0 1Ag 1 700
B2H6+ Diborane cation 1 2A' 1 673
LiC Lithium Carbide 0 4Σ 1 394
BeC Beryllium Carbide 0 3Σ- 1 476
BeC Beryllium Carbide 0 5Σ 1 454
BC- boron monocarbide anion -1 3Πu 1 80
BC- boron monocarbide anion -1 1Σg+ 1 293
BC boron monocarbide 0 4Σ- 1 404
BC boron monocarbide 0 2Π 1 251
BC+ boron monocarbide cation 1 3Σ 1 93
BC+ boron monocarbide cation 1 1Σ 1 301
C2- carbon diatomic anion -1 2Σg 1 92
C2 Carbon diatomic 0 1Σg+ 1 558
C2 Carbon diatomic 0 3Πu 1 335
C2 Carbon diatomic 0 3Σg- 1 195
C2 Carbon diatomic 0 1Πu 1 23
C2+ carbon diatomic cation 1 4Σg 1 500
C2+ carbon diatomic cation 1 2Π 1 263
C2H- Ethynyl anion -1 1Σ 1 655
C2H Ethynyl radical 0 2Σ 1 626
C2H Ethynyl radical 0 2A' 2 65
C2H+ Ethynyl cation 1 3Π 1 281
C2H+ Ethynyl cation 1 1A' 2 31
C2H+ Ethynyl cation 1 1Σ 1 272
HCCH- acetylene anion -1 2Πg 1 570
HCCH- acetylene anion -1 2AG 2 576
C2H2 Acetylene 0 1Σg 1 966
C2H2+ acetylene cation 1 2Πu 1 719
C2H2+ acetylene cation 1 2A1 2 641
H2CC- vinylidene anion -1 2B2 1 600
CCH2 vinylidene 0 1A1 1 280
CCH2 vinylidene 0 3B2 1 415
CH3Li methyl lithium 0 1A1 1 675
CH2BH methyleneborane 0 1A1 1 490
C2H3- vinyl anion -1 1A' 1 485
C2H3 vinyl 0 2A' 1 703
C2H3+ vinyl cation 1 1A1 1 687
C2H3+ vinyl cation 1 1A1 2 631
C2H4- Ethylene anion -1 2B2g 1 69
C2H4- Ethylene anion -1 2Ag 2 445
C2H4 Ethylene 0 1Ag 1 1049
C2H4 Ethylene 0 3A1 1 6
C2H4+ Ethylene cation 1 2B3u 1 331
C2H4+ Ethylene cation 1 2B3 2 559
CH3CH methylmethylene 0 3A" 1 70
CH3BH2 methylborane 0 1A' 1 489
C2H5- Ethyl anion -1 1A' 1 379
C2H5 Ethyl radical 0 2A' 1 691
C2H5+ Ethyl cation 1 1A1 1 260
C2H5+ Ethyl cation 1 1A' 2 77
C2H6 Ethane 0 1A1g 1 1028
C2H6 Ethane 0 1A1' 2 371
C2H6+ ethane cation 1 2Bg 1 352
C2H6+ ethane cation 1 2Ag 2 349
C2H6+ ethane cation 1 2A1g 3 33
C2H7+ Ethane, protonated 1 1A 1 339
C2H7+ Ethane, protonated 1 1A1g 2 60
LiN Lithium Nitride 0 3Σ 1 624
LiN Lithium Nitride 0 1Σ 1 258
LiN+ Lithium Nitride cation 1 4Σ 1 79
LiN+ Lithium Nitride cation 1 2Π 1 46
BeN- Beryllium mononitride anion -1 1Σ 1 326
BeN Beryllium mononitride 0 4Σ 1 403
BeN Beryllium mononitride 0 2Π 1 396
BeN+ Beryllium mononitride cation 1 3Σ 1 457
BeN+ Beryllium mononitride cation 1 1Σ 1 493
BN- boron nitride anion -1 2Σ 1 89
BN boron nitride 0 3Π 1 558
BN boron nitride 0 1Σ 1 475
BN+ boron nitride cation 1 2Π 1 96
CN- cyanide anion -1 1Σ 1 515
CN Cyano radical 0 2Σ 1 897
CN+ Cyano cation 1 1Σ 1 308
N2- nitrogen diatomic anion -1 2Πg 1 640
N2 Nitrogen diatomic 0 1Σg 1 1149
N2 Nitrogen diatomic 0 3Π 1 606
N2+ diatomic nitrogen cation 1 2Σg 1 496
HNB hydrogen nitrogen boron 0 2Σ 1 271
HCN- Hydrogen cyanide anion -1 2A' 1 60
HCN Hydrogen cyanide 0 1Σ 1 846
HCN+ hydrogen cyanide cation 1 2Π 1 654
HNC hydrogen isocyanide 0 1Σ 1 306
HNC+ hydrogen isocyanide cation 1 2Σ 1 693
NNH Dinitrogen monohydride 0 2A' 1 90
NNH+ Dinitrogen monohydride cation 1 1Σ 1 789
LiNH2 lithium amide 0 1A1 1 623
HBNH Boranimine 0 1Σ 1 565
H2CN Dihydrogen cyanide radical 0 2B2 1 407
H2CN+ hydrocyanonium cation 1 1A1 1 305
CNH2 Aminomethylidyne radical 0 2B2 1 407
CNH2+ N-protonated hydrogen isocyanide 1 1A1 1 290
HCNH methyleneazane 0 2A' 1 400
HCNH methyleneazane 0 2A' 2 387
HCNH+ N-protonated HCN 1 1Σ 1 281
N2H2 (Z)-Diazene 0 1A1 1 450
N2H2 (E)-diazene 0 1Ag 1 537
N2H2+ trans-diazene cation 1 2AG 1 588
H2NN Isodiazene 0 1A1 1 575
CH2NH Methanimine 0 1A' 1 715
CH2NH+ Methanimine cation 1 2A' 1 686
CHNH2 aminomethylene 0 1A' 1 622
CHNH2+ Aminocarbene cation 1 2A' 1 13
BH2NH2 Boranamine 0 1A1 1 619
CH2NH2+ methyleneamine cation 1 1A1 1 520
N2H4 Hydrazine 0 1A 1 600
N2H4+ hydrazine cation 1 2AG 1 481
CH3NH2 methyl amine 0 1A' 1 714
CH3NH2+ methyl amine cation 1 2A' 1 468
N2H5+ protonated hydrazine 1 1A' 1 498
BH3NH3 borane ammonia 0 1A1 1 559
CH3NH3 methyl ammonium radical 0 2A1 1 568
CH3NH3+ protonated methylamine 1 1A1 1 269
N2H7+ ammonia ammonium dimer 1 1A1 1 550
LiO- lithium oxide anion -1 1Σ 1 296
LiO- lithium oxide anion -1 3Σ 1 271
LiO lithium oxide 0 2Σ 1 580
LiO+ lithium oxide cation 1 3Σ 1 91
LiO+ lithium oxide cation 1 1Σ 1 288
BeO- Beryllium monoxide anion -1 2Σ 1 87
BeO beryllium oxide 0 1Σ 1 440
BeO+ Beryllium monoxide cation 1 2Π 1 452
BO- boron monoxide anion -1 1Σ 1 323
BO boron monoxide 0 2Σ 1 821
BO+ boron monoxide cation 1 1Σ 1 291
CO- carbon monoxide anion -1 2Π 1 741
CO Carbon monoxide 0 1Σ 1 1158
CO Carbon monoxide 0 3Π 1 351
CO+ carbon monoxide cation 1 2Σ 1 847
NO- nitric oxide anion -1 3Σ 1 714
NO- nitric oxide anion -1 1Δ 1 293
NO Nitric oxide 0 2Π 1 1240
NO+ nitric oxide cation 1 1Σ 1 620
O2-- dioxygen dianion -2 1ΣG 1 583
O2- oxygen diatomic anion -1 2Π 1 640
O2 Oxygen diatomic 0 3Σg 1 1219
O2 Oxygen diatomic 0 1Δg 1 370
O2 Oxygen diatomic 0 1Σu- 1 25
O2+ diatomic oxygen cation 1 2Πg 1 485
LiOH lithium hydroxide 0 1Σ 1 638
BeOH beryllium monohydroxide 0 2A' 1 665
BeOH beryllium monohydroxide 0 2Σ 2 451
HBO Boron hydride oxide 0 1Σ 1 666
HCO- formyl anion -1 1A' 1 628
HCO Formyl radical 0 2A' 1 713
HCO+ Formyl cation 1 1Σ 1 655
COH Hydroxymethylidyne 0 2A' 1 682
COH+ Carbon Monoxide, protonated 1 1Σ 1 491
HNO- Nitrosyl hydride anion -1 2A" 1 71
HNO Nitrosyl hydride 0 1A' 1 763
HNO+ Nitrosyl hydride cation 1 2A' 1 699
NOH Hydroxyimidogen 0 3A" 1 520
NOH+ O-protonated nitric oxide 1 2A' 1 520
HO2- Hydroperoxy anion -1 1A' 1 276
HO2 Hydroperoxy radical 0 2A" 1 668
HO2 Hydroperoxy radical 0 2Π 2 29
HO2+ Hydroperoxy cation 1 3A" 1 550
HO2+ Hydroperoxy cation 1 3Σ 2 38
HO2+ Hydroperoxy cation 1 1A' 1 289
H2CO- formaldehyde anion -1 2A' 1 644
H2CO- formaldehyde anion -1 2B1 2 656
H2CO Formaldehyde 0 1A1 1 1111
H2CO+ formaldehyde cation 1 2B2 1 724
HOCH hydroxycarbene 0 1A' 1 371
HOCH hydroxycarbene 0 1A' 2 371
H2NO nitroxide 0 2B1 1 517
H2NO nitroxide 0 2A' 2 510
H2O2 Hydrogen peroxide 0 1A 1 721
H2O2 Hydrogen peroxide 0 1Ag 2 572
H2O2+ Hydrogen peroxide cation 1 2Bg 1 364
H2O2+ Hydrogen peroxide cation 1 2A1 2 387
H2OO water oxide 0 1A' 1 623
CH3O- methoxy anion -1 1A1 1 534
CH3O Methoxy radical 0 2A' 1 229
CH3O+ Methoxy cation 1 3A1 1 529
CH2OH Hydroxymethyl radical 0 2A 1 570
CH2OH+ hydroxymethyl cation 1 1A' 1 560
NH2OH hydroxylamine 0 1A' 1 727
NH2OH+ Hydroxylamine cation 1 2A' 1 661
NH3O Ammonia Oxide 0 1A1 1 371
H3O2+ hydrogen peroxide, protonated 1 1A' 1 288
CH3OH- Methyl alcohol anion -1 2A' 1 449
CH3OH- Methyl alcohol anion -1 2A' 2 455
CH3OH Methyl alcohol 0 1A' 1 726
CH3OH+ Methyl alcohol cation 1 2A" 1 670
CH3OH+ Methyl alcohol cation 1 2A 2 361
NH3OH+ N-protonated hydroxylamine 1 1A' 1 662
NH2OH2+ protonated hydroxylamine 1 1A 1 659
H2OH2O water dimer 0 1A' 1 613
CH3OH2+ Methanol, protonated 1 1A' 1 341
H2ONH3 Water Ammonia Dimer 0 1A' 1 202
H5O2+ Dihydroxonium ion 1 1A 1 557
LiF- lithium fluoride anion -1 2Σ 1 86
LiF lithium fluoride 0 1Σ 1 757
LiF+ lithium fluoride cation 1 2Π 1 717
BeF- Beryllium monofluoride anion -1 1Σ 1 434
BeF Beryllium monofluoride 0 2Σ 1 298
BeF+ Beryllium monofluoride cation 1 1Σ 1 327
BF- Boron monofluoride anion -1 2Π 1 82
BF Boron monofluoride 0 1Σ 1 1117
BF+ Boron monofluoride cation 1 2Σ 1 96
CF- carbon monofluoride anion -1 3Σ 1 83
CF- carbon monofluoride anion -1 1Σ 1 290
CF Fluoromethylidyne 0 2Π 1 893
CF+ carbon monofluoride cation 1 1Σ 1 294
NF- nitrogen monofluorine anion -1 2Π 1 84
NF nitrogen fluoride 0 3Σ 1 351
NF nitrogen fluoride 0 1Σ 1 289
NF+ nitrogen monofluoirde cation 1 2Π 1 93
FO- flourine oxide anion -1 1Σ 1 283
FO Oxygen monofluoride 0 2Π 1 613
FO+ fluorine monoxide cation 1 3Σ 1 98
F2- flourine diatomic anion -1 2Σu 1 640
F2 Fluorine diatomic 0 1Σg 1 1171
F2+ flourine diatomic cation 1 2Πg 1 725
HCF Fluoromethylene 0 1A' 1 736
HCF Fluoromethylene 0 3A" 1 690
HOF Hypofluorous acid 0 1A' 1 749
F2H+ Fluorine, protonated 1 1A' 1 566
FHF- Hydrogen difluoride anion -1 1Σg 1 340
FHF Hydrogen difluoride 0 2Π 1 30
CH2F fluoromethyl radical 0 2A 1 624
CH2F+ fluoromethyl cation 1 1A1 1 636
NH2F monofluoroamine 0 1A' 1 278
H2F2 Hydrogen fluoride dimer 0 1Ag 1 190
CH3F+ methyl fluoride cation 1 2A" 1 668
CD3F methylfluoride-d3 0 1A1 1 395
CH3F Methyl fluoride 0 1A1 1 740
LiNe+ Lithium Neon cation 1 1Σ 1 564
Ne2 Neon diatomic 0 1Σg 1 288
Ne2+ Neon diatomic cation 1 2Σu 1 485
NaLi- lithium sodium anion -1 2Σ 1 83
NaLi lithium sodium 0 1Σ 1 669
NaLi+ lithium sodium cation 1 2Σ 1 93
NaBe Sodium Beryllium 0 2Σ 1 356
NaO- sodium oxide anion -1 1Σ 1 252
NaO sodium monoxide 0 2Σ 1 573
NaO+ sodium oxide cation 1 3Σ 1 85
NaF- sodium fluoride anion -1 2Σ 1 84
NaF sodium fluoride 0 1Σ 1 581
NaF+ sodium fluoride cation 1 2Σ 1 707
Na2- sodium diatomic anion -1 2Σu 1 689
Na2 Sodium diatomic 0 1Σg 1 1065
Na2+ sodium diatomic cation 1 2Σg 1 557
NaOH sodium hydroxide 0 1Σ 1 274
LiMg Lithium magnesium 0 2Σ 1 350
BeMg Beryllium Magnesium 0 1Σ 1 484
MgN Magnesium Nitride 0 2Π 1 659
MgN Magnesium Nitride 0 4Σ- 1 606
MgO- magnesium oxide anion -1 2Σ 1 82
MgO magnesium oxide 0 1Σ+ 1 314
MgO+ magnesium oxide cation 1 2Π 1 95
MgF- magnesium fluoride anion -1 1Σ 1 290
MgF Magnesium monofluoride 0 2Σ 1 191
MgF+ magnesium fluoride cation 1 1Σ 1 483
NaMg Sodium Magnesium 0 2Σ 1 364
Mg2- magnesium diatomic anion -1 2Πu 1 277
Mg2 Magnesium diatomic 0 1Σg 1 446
Mg2+ magnesium diatomic cation 1 2Σu 1 301
MgOH magnesium hydroxide 0 2A' 1 280
LiAl Lithium Aluminum 0 1Σ+ 1 625
BAl Boron Aluminum 0 3Σ 1 586
AlC Aluminum carbide 0 4Σ 1 554
AlN- aluminum mononitride anion -1 2Σ 1 68
AlN Aluminum nitride 0 3Π 1 414
AlN Aluminum nitride 0 1Σ 1 267
AlN+ aluminum mononitride cation 1 2Π 1 74
AlO- Aluminum monoxide anion -1 1Σ 1 276
AlO Aluminum monoxide 0 2Σ 1 304
AlO+ aluminum monoxide cation 1 1Σ 1 287
AlF- Aluminum monofluoride anion -1 2Π 1 70
AlF Aluminum monofluoride 0 1Σ+ 1 708
AlF+ Aluminum monofluoride cation 1 2Σ 1 83
NaAl Sodium aluminum 0 1Σ 1 596
Al2- aluminum diatomic anion -1 4Σg 1 71
Al2 Aluminum diatomic 0 3Σg 1 314
Al2 Aluminum diatomic 0 1Σg 1 263
Al2 Aluminum diatomic 0 5Σu 1 39
Al2+ aluminum diatomic cation 1 2Σg 1 80
Al2H6 dialane 0 1AG 1 422
BSi Boron silicide 0 4Σ 1 576
BSi Boron silicide 0 2Σ 1 576
SiC- silicon monocarbide anion -1 2Σg 1 301
SiC silicon monocarbide 0 3Σ 1 543
SiC silicon monocarbide 0 1Σ 1 468
SiC+ silicon monocarbide cation 1 2Π 1 84
SiN- silicon mononitride anion -1 1Σ 1 276
SiN Silicon nitride 0 2Σ 1 293
SiN+ silicon mononitride cation 1 3Π 1 283
SiO- silicon monoxide anion -1 2Π 1 268
SiO Silicon monoxide 0 1Σ 1 745
SiO+ silicon monoxide cation 1 2Σ 1 284
SiF- silicon monofluoride anion -1 3Σ 1 412
SiF- silicon monofluoride anion -1 1Σ 1 40
SiF silicon monofluoride 0 2Π 1 698
SiF+ silicon monofluoride cation 1 1Σ 1 627
Si2- silcon diatomic anion -1 2Σg 1 275
Si2 Silicon diatomic 0 3Σg 1 265
Si2 Silicon diatomic 0 1Σg 1 275
Si2+ silcon diatomic cation 1 2Π 1 81
HSiF fluorosilylene 0 1A' 1 575
Si2H2 disilyne 0 1ΣG 1 569
Si2H2 disilyne 0 1AG 2 571
Si2H2 disilyne 0 1A1 3 575
Si2H2 disilyne 0 1A' 4 530
SiH3F monofluorosilane 0 1A1 1 726
CH2SiH2 silaethylene 0 1A1 1 252
SiH3OH silanol 0 1A' 1 623
Si2H4 Disilene 0 1AG 1 574
Si2H4 Disilene 0 1AG 2 621
Si2H4 Disilene 0 1A1 3 572
SiH3NH2 Silane, amino 0 1A' 1 623
CH3SiH3 methyl silane 0 1A1 1 306
Si2H6 disilane 0 1A1g 1 911
LiP Lithium monophosphide 0 3Σ 1 678
LiP Lithium monophosphide 0 1Π 1 642
BP Boron monophosphide 0 3Π 1 517
BP Boron monophosphide 0 1Σ 1 483
CP- carbon monophosphide anion -1 1Σ 1 271
CP Carbon monophosphide 0 2Σ 1 259
CP+ carbon monophosphide cation 1 3Σ 1 264
CP+ carbon monophosphide cation 1 1Σ 1 268
PN- phosphorus nitride anion -1 2Π 1 272
PN Phosphorus mononitride 0 1Σ 1 732
PN+ phosphorus nitride cation 1 2Π 1 282
PO- phosphorus monoxide anion -1 3Σ 1 273
PO Phosphorus monoxide 0 2Π 1 838
PO+ phosphorus monoxide cation 1 1Σ 1 287
PF- phosphorus monofluoride anion -1 2Π 1 275
PF phosphorus monofluoride 0 3Σ 1 232
PF phosphorus monofluoride 0 1Δ 1 271
PF phosphorus monofluoride 0 1Σ 1 26
PF+ phosphorus monofluoride cation 1 2Π 1 283
AlP Aluminum monophosphide 0 3Σ 1 466
AlP Aluminum monophosphide 0 3Π 1 467
AlP Aluminum monophosphide 0 1Σ 1 424
SiP- Silicon monophosphide anion -1 1Σ 1 308
SiP Silicon monophosphide 0 2Π 1 774
SiP+ Silicon monophosphide cation 1 3Σ 1 308
SiP+ Silicon monophosphide cation 1 1Σ 1 275
P2- phosphorus diatomic anion -1 2Πg 1 275
P2 Phosphorus diatomic 0 1Σg 1 571
P2+ phosphorus diatomic cation 1 2Πu 1 81
HCP Phosphaethyne 0 1Σ 1 313
HCP+ Phosphaethyne cation 1 2Π 1 623
HPO Hydrogen phosphorus oxide 0 1A' 1 296
HPO+ Hydrogen phosphorus oxide cation 1 2A' 1 71
CH2PH Phosphaethene 0 1A' 1 515
H3PO Phosphine oxide 0 1A1 1 445
H2POH Phosphinous acid 0 1A1' 1 416
H2POH Phosphinous acid 0 1A1' 2 416
P2H4 Diphosphine 0 1A 1 299
CH3PH2 Methyl phosphine 0 1A' 1 316
BH3PH3 borane phosphine 0 1A1 1 696
CH3PH3+ methyl phosphine, protonated 1 1A1 1 475
LiS Lithium monosulfide 0 2Π 1 579
LiS+ Lithium sulfide cation 1 3Σ 1 550
BeS- Beryllium monosulfide anion -1 2Σ 1 70
BeS beryllium sulfide 0 1Σ 1 278
BeS+ Beryllium monosulfide cation 1 2Π 1 81
BS- boron monosulfide anion -1 1Σ 1 273
BS boron sulfide 0 2Σ 1 314
BS+ boron monosulfide cation 1 1Σ 1 283
CS- carbon monosulfide anion -1 2Π 1 271
CS carbon monosulfide 0 1Σ 1 371
CS+ carbon monosulfide cation 1 2Σ 1 271
NS- nitrogen sulfide anion -1 3Σ 1 409
NS- nitrogen sulfide anion -1 1Σ 1 268
NS Mononitrogen monosulfide 0 2Π 1 765
NS+ nitrogen sulfide cation 1 1Σ 1 288
SO- sulfur monoxide anion -1 2Π 1 273
SO Sulfur monoxide 0 3Σ 1 1012
SO Sulfur monoxide 0 1Σ 1 727
SO+ sulfur monoxide cation 1 2Π 1 720
SF- sulfur monofluoride anion -1 1Σ 1 276
SF Monosulfur monofluoride 0 2Π 1 866
SF+ sulfur monofluoride cation 1 3Σ 1 742
SF+ sulfur monofluoride cation 1 1Σ 1 268
NaS Sodium sulfide 0 2Π 1 508
MgS- magnesium sulfide anion -1 2Σ 1 273
MgS magnesium sulfide 0 1Σ 1 275
MgS+ magnesium sulfide cation 1 2Π 1 285
AlS- aluminum monosulfide anion -1 1Σ 1 274
AlS Aluminum sulfide 0 2Σ 1 310
AlS+ aluminum monosulfide cation 1 1Σ 1 276
SiS- silicon monosulfide anion -1 2Π 1 273
SiS silicon monosulfide 0 1Σ 1 699
SiS+ silicon monosulfide cation 1 2Σ 1 286
PS- phosphorus monosulfide anion -1 3Σ 1 271
PS- phosphorus monosulfide anion -1 1Σ 1 267
PS phosphorus sulfide 0 2Σ 1 842
PS+ phosphorus monosulfide cation 1 1Σ 1 281
S2- sulfur diatomic anion -1 2Π 1 270
S2 Sulfur diatomic 0 3Σg 1 834
S2 Sulfur diatomic 0 1Σ 1 270
S2+ sulfur diatomic cation 1 2Π 1 346
HBS hydrogen boron sulfide 0 1Σ 1 724
HCS- Thioformyl anion -1 1A' 1 267
HCS- Thioformyl anion -1 3A" 1 46
HCS Thioformyl radical 0 2A' 1 79
HCS Thioformyl radical 0 2Π 2 29
HCS+ Thioformyl cation 1 1Σ 1 273
HNS- Sulfur imide anion -1 2A 1 310
HNS Sulfur imide 0 1A' 1 265
HSO+ Sulfur Monoxide, S-protonated 1 1A' 1 686
SOH Sulfur Hydroxide 0 1A' 1 737
SOH+ Sulfur Monoxide, protonated 1 3A" 1 713
HS2 Thiosulfeno radical 0 2A" 1 426
H2CS- thioformaldehyde anion -1 2B1 1 599
H2CS- thioformaldehyde anion -1 2A' 2 583
H2CS Thioformaldehyde 0 1A1 1 848
H2CS+ thioformaldehyde cation 1 2B2 1 530
HOSH hydrogen thioperoxide 0 1A 1 619
H2S2 Disulfane 0 1A 1 732
H2S2+ hydrogen disulfide cation 1 2Bg 1 652
CH3S thiomethoxy 0 2A' 1 204
H2CSH+ Thioformaldehyde, protonated 1 1A' 1 541
NH2SH Thiohydroxylamine 0 1A' 1 605
NH2SH Thiohydroxylamine 0 1A' 2 526
NH3S sulfidoazane 0 1A1 1 529
CH3SH Methanethiol 0 1A' 1 804
CH3SH+ Methanethiol cation 1 2A" 1 556
CH3SH2+ protonated methylsulfide 1 1A' 1 650
LiCl- lithium chloride anion -1 2Σ 1 71
LiCl lithium chloride 0 1Σ 1 827
LiCl+ lithium chloride cation 1 2Π 1 81
BeCl- beryllium monochloride anion -1 1Σ 1 270
BeCl beryllium monochloride 0 2Σ 1 292
BeCl+ beryllium monochloride cation 1 1Σ 1 286
BCl- boron monochloride anion -1 2Π 1 73
BCl boron monochloride 0 1Σ 1 310
BCl+ boron monochloride cation 1 2Σ 1 86
CCl- carbon monochloride anion -1 3Σ 1 72
CCl carbon monochloride 0 2Π 1 308
CCl+ carbon monochloride cation 1 1Σ 1 286
NCl- nitrogen monochloride anion -1 2Π 1 73
NCl nitrogen monochloride 0 3Σ 1 825
NCl nitrogen monochloride 0 1Σ 1 270
NCl+ nitrogen monochloride cation 1 2Π 1 317
ClO- chlorine monoxide anion -1 1Σ 1 263
ClO Monochlorine monoxide 0 2Π 1 876
ClO+ chlorine monoxide cation 1 3Σ 1 656
ClO+ chlorine monoxide cation 1 1Σ 1 269
ClF- clorine monofluoride anion -1 2Σ 1 194
ClF Chlorine monofluoride 0 1Σ+ 1 780
ClF+ clorine monofluoride cation 1 2Π 1 702
NaCl- sodium chloride anion -1 2Σ 1 270
NaCl Sodium Chloride 0 1Σ 1 567
NaCl+ sodium chloride cation 1 2Π 1 289
MgCl- magnesium monochloride anion -1 1Σ 1 279
MgCl magnesium monochloride 0 2Σ 1 194
MgCl+ magnesium monochloride cation 1 1Σ 1 282
AlCl- aluminum monochloride anion -1 2Π 1 72
AlCl Aluminum monochloride 0 1Σ 1 493
AlCl+ aluminum monochloride cation 1 2Σ 1 86
SiCl- silicon monochloride anion -1 3Σ 1 276
SiCl Clorosilylidyne 0 2Π 1 682
SiCl+ silicon monochloride cation 1 1Σ 1 288
PCl- phosphorus monochloride anion -1 2Π 1 277
PCl phosphorus chloride 0 3Σ 1 226
PCl phosphorus chloride 0 1Σ 1 268
PCl+ phosphorus monochloride cation 1 2Π 1 286
SCl- sulfur monochloride anion -1 1Σ 1 280
SCl sulfur monochloride 0 2Π 1 696
SCl+ sulfur monochloride cation 1 3Σg 1 799
SCl+ sulfur monochloride cation 1 1Σ 1 267
Cl2- chlorine diatomic anion -1 2Σu 1 525
Cl2 Chlorine diatomic 0 1Σg 1 1122
Cl2+ chlorine diatomic cation 1 2Πg 1 875
HCCl Chloromethylene 0 1A' 1 371
HCCl Chloromethylene 0 3A" 1 399
HCCl Chloromethylene 0 3Σ 2 33
HOCl hypochlorous acid 0 1A' 1 802
HOCl+ hypochlorous acid cation 1 2A" 1 676
DOCl Hypochlorous acid-d 0 1A' 1 296
ClFH+ Chlorine fluoride, F-protonated 1 1A' 1 642
FClH+ Chlorine fluoride, Cl-protonated 1 1A' 1 642
HSiCl Chlorosilylene 0 1A' 1 575
Cl2H+ Chlorine, protonated 1 1A' 1 565
CH2Cl+ chloromethyl cation 1 1A1 1 637
NH2Cl chloramine 0 1A' 1 634
CH3Cl Methyl chloride 0 1A1 1 904
CH3Cl+ Methyl chloride cation 1 2E 1 18
CH3Cl+ Methyl chloride cation 1 2A" 2 7
CH3Cl+ Methyl chloride cation 1 2A' 3 549
CD3Cl methyl chloride d3 0 1A1 1 369
NH3Cl+ protonated monochloroammonia 1 1A1 1 9
SiH3Cl chlorosilane 0 1A1 1 805
CH3ClH+ methyl chloride, protonated 1 1A' 1 555
NH4Cl Ammonium chloride 0 1A1 1 631
Ar2 Argon diatomic 0 1Sg 1 602
Ar2+ Argon diatomic cation 1 2Σu 1 506
LiK Lithium Potassium 0 1Σ 1 222
KO Potassium monoxide 0 2Σ 1 298
KO+ Potassium monoxide cation 1 3Σ 1 305
KF Potassium Fluoride 0 1Σ 1 171
NaK Sodium Potassium 0 1Σ 1 220
NaK+ Sodium Potassium diatomic cation 1 2Σ 1 335
KCl Potassium Chloride 0 1Σ 1 171
K2 Potassium diatomic 0 1Σg 1 243
KOH Potassium hydroxide 0 1Σ 1 391
CaC Calcium monocarbide 0 3Σ 1 508
CaO Calcium monoxide 0 1Σ 1 518
CaF Calcium monofluoride 0 2Σ 1 201
CaS Calcium sulfide 0 1Σ 1 620
CaCl calcium monochloride 0 2Σ 1 220
Ca2 Calcium diatomic 0 1Σg 1 320
CaOH Calcium monohydroxide 0 2Σ+ 1 193
ScO Scandium monoxide 0 2Σ 1 464
ScF Scandium monofluoride 0 1Σ 1 433
ScF Scandium monofluoride 0 3Δ 1 32
TiN Titanium mononitride 0 2Σ 1 37
TiO Titanium monoxide 0 3Δ 1 470
TiCl Titanium Monochloride 0 4Σ 1 465
VO Vanadium monoxide 0 4Σ- 1 467
CuO Copper Monoxide 0 2Π 1 131
CuF Copper monofluoride 0 1Σ 1 228
CuCl Copper monochloride 0 1Σ 1 221
Cu2 Copper diatomic 0 1Σg 1 147
CuCH3 monomethyl copper 0 1A1 1 179
ZnO zinc monoxide 0 1Σ 1 219
ZnF- Zinc monofluoride anion -1 1Σ 1 48
ZnF Zinc monofluoride 0 2Σ 1 523
ZnF+ Zinc monofluoride cation 1 1Σ 1 6
ZnS Zinc sulfide 0 1Σ+ 1 257
ZnS Zinc sulfide 0 3Π 1 35
ZnCl Zinc monochloride 0 2Σ 1 231
ZnCH2 Zinc methylene 0 3B1 1 225
ZnCH2 Zinc methylene 0 1A1 1 186
ZnCH2 Zinc methylene 0 1A' 2 228
ZnCH3 Zinc monomethyl 0 2A1 1 222
BGa Boron Gallium 0 3Σ 1 499
GaN Gallium mononitride 0 3Π 1 386
GaN Gallium mononitride 0 1Σ 1 366
GaO Gallium monoxide 0 2Σ 1 661
GaF Gallium monofluoride 0 1Σ 1 674
GaF+ Gallium monofluoride cation 1 2Σ 1 515
AlGa Aluminum Gallium 0 3Σ 1 505
AlGa Aluminum Gallium 0 1Σ 1 431
GaP Gallium monophosphide 0 3Σ 1 503
GaP Gallium monophosphide 0 1Σ 1 473
GaS Gallium monosulfide 0 2Σ 1 603
GaCl Gallium monochloride 0 1Σg 1 673
GaCl+ Gallium monochloride cation 1 2Σ 1 512
Ga2 Gallium diatomic 0 3Piu 1 467
Ga2H6 digallane 0 1AG 1 437
GeC Germanium monocarbide 0 3Π 1 648
GeC Germanium monocarbide 0 1Σ 1 317
GeO Germanium monoxide 0 1Σ 1 735
GeO+ Germanium monoxide cation 1 2Σ 1 502
GeF Germanium monofluoride 0 2Π 1 650
GeF+ Germanium monofluoride cation 1 1Σ 1 496
SiGe Silicon Germanium 0 3Σ 1 667
SiGe Silicon Germanium 0 1Σ 1 11
GeS Germanium monosulfide 0 1Σ 1 476
GeCl Germanium monochloride 0 2Π 1 662
GeCl+ Germanium monochloride cation 1 1Σ 1 664
Ge2 Germanium diatomic 0 3Σg 1 342
Ge2 Germanium diatomic 0 1Σg 1 189
GeH3F monofluorogermane 0 1A1 1 567
GeH3Cl monochlorogermane 0 1A1 1 1
GeH3CH3 methyl germane 0 1A1 1 293
AsN Arsenic mononitride 0 1Σ 1 362
AsO Arsenic monoxide 0 2Π 1 59
AsF Arsenic monofluoride 0 3Σ 1 473
AsF Arsenic monofluoride 0 1Δ 1 365
AsF Arsenic monofluoride 0 1Σ 1 26
AsP Arsenic monophosphide 0 1Σ 1 356
AsS Arsenic monosulfide 0 2Π 1 553
AsCl Arsenic monochloride 0 3Σ 1 527
GaAs Gallium arsenide 0 3Π 1 689
GaAs Gallium arsenide 0 1Σ 1 675
As2 Arsenic diatomic 0 1Σg 1 261
LiSe Lithium monoselenide 0 2Π 1 641
CSe- Carbon monoselenide anion -1 2Π 1 257
CSe Carbon monoselenide 0 1Σ 1 638
CSe+ Carbon monoselenide cation 1 2Σ 1 246
NSe Nitrogen monoselenide 0 2Π 1 561
SeO- selenium monoxide anion -1 2Π 1 261
SeO Selenium monoxide 0 3Σ 1 732
SeO Selenium monoxide 0 1? 1 256
SeO+ selenium monoxide cation 1 2Π 1 256
SeF Selenium monofluoride 0 2Π 1 466
SiSe Silicon Monoselenide 0 1Σ 1 674
SiSe+ Silicon Monoselenide cation 1 2Σ 1 672
PSe Phosphorus monoselenide 0 2Π 1 543
SeS- selenium monosulfide anion -1 2Π 1 254
SeS Selenium monosulfide 0 3Σ 1 68
SeS+ selenium monosulfide cation 1 2Π 1 261
SeCl Selenium monochloride 0 2Π 1 516
GeSe Germanium monoselenide 0 1Σ 1 604
AsSe Arsenic monoselenide 0 2Π 1 526
Se2- selenium diatomic anion -1 2Π 1 254
Se2 Selenium diatomic 0 3Σg 1 735
Se2 Selenium diatomic 0 1Σg+ 1 246
Se2+ selenium diatomic cation 1 2Πg 1 256
H2CSe Selenoformaldehyde 0 1A1 1 638
H2Se2 hydrogen diselenide 0 1A 1 600
CH3SeH Methane selenol 0 1A' 1 267
LiBr- lithium bromide anion -1 2Σ 1 67
LiBr Lithium Bromide 0 1Σ 1 708
LiBr+ lithium bromide cation 1 2Π 1 77
BBr Boron monobromide 0 1Σ 1 358
CBr Carbon monobromide 0 2Π 1 641
NBr nitrogen monobromide 0 3Σ- 1 384
BrO- Bromine monoxide anion -1 1Σ 1 358
BrO Bromine monoxide 0 2Π 1 686
BrO+ Bromine monoxide cation 1 3Σ 1 654
BrF- bromine fluoride anion -1 2Σ 1 68
BrF Bromine monofluoride 0 1Σ 1 694
BrF+ bromine fluoride cation 1 2Π 1 252
NaBr- sodium bromide anion -1 2Σ 1 247
NaBr Sodium Bromide 0 1Σ 1 291
NaBr+ sodium bromide cation 1 2Π 1 251
AlBr Aluminum monobromide 0 1Σ 1 614
SiBr Silicon monobromide 0 2Π 1 598
SiBr+ Silicon monobromide cation 1 1Σ+ 1 649
PBr Phosphorus monobromide 0 3Σ 1 649
SBr Sulfur monobromide radical 0 2Π 1 680
SBr+ Sulfur monobromide cation 1 3Σ 1 640
BrCl- bromine chloride anion -1 2Σ 1 69
BrCl Bromine monochloride 0 1Σ 1 691
BrCl+ bromine chloride cation 1 2Π 1 82
CaBr Calcium monobromide 0 2Σ 1 490
KBr Potassium Bromide 0 1Σ 1 170
GaBr Gallium monobromide 0 1Σ 1 600
SeBr Selenium monobromide 0 2Π 1 640
Br2- bromine diatomic anion -1 2Σu 1 711
Br2 Bromine diatomic 0 1Σg 1 691
Br2+ bromine diatomic cation 1 2Πg 1 723
CHBr bromomethylene 0 1A' 1 330
CHBr bromomethylene 0 3A" 1 353
HOBr Hypobromous acid 0 1A' 1 439
HOBr+ Hypobromous acid cation 1 2A" 1 398
HSiBr monobromosilylene 0 1A' 1 601
CH2Cl chloromethyl radical 0 2A' 1 687
CH2Cl chloromethyl radical 0 2B1 2 712
CH2Br bromomethyl radical 0 2A' 1 338
CH2Br bromomethyl radical 0 2A1 2 691
CH3Br methyl bromide 0 1A1 1 727
SiH3Br bromosilane 0 1A1 1 452
TeO Tellurium monoxide 0 3 0+ 1 153
Te2 Tellurium diatomic 0 3Σg- 1 153
LiI Lithium Iodide 0 1Σ 1 189
IO Iodine monoxide 0 2Π 1 143
IF Iodine monofluoride 0 1Σ 1 252
NaI Sodium Iodide 0 1Σ 1 188
AlI Aluminum monoiodide 0 1Σ+ 1 144
ICl Iodine monochloride 0 1Σ 1 253
IBr Iodine monobromide 0 1Σ 1 253
I2 Iodine diatomic 0 1Σg 1 135
I2+ Iodine diatomic cation 1 2Πg 1 192
HOI Hypoiodous acid 0 1A' 1 144
CH3I methyl iodide 0 1A1 1 155
SiH3I Silyl Iodide 0 1A1 1 144
Li3 Lithium trimer 0 2B2 1 466
Li3+ Lithium trimer cation 1 1A1' 1 452
C3 carbon trimer 0 1Σg 1 658
C3 carbon trimer 0 1A1 2 616
C3+ carbon trimer cation 1 2Σu 1 83
C3+ carbon trimer cation 1 2B2 2 56
C3H3- Propargyl anion -1 1A' 1 272
C3H3- Propargyl anion -1 1A1 2 26
C3H3 Propargyl radical 0 2B1 1 309
C3H3+ Propargyl cation 1 1A1 1 285
C3H3 cyclopropenyl radical 0 2E" 1 13
C3H3 cyclopropenyl radical 0 2A' 2 438
C3H3+ cyclopropenyl cation 1 1A1 1 242
CH3CCH propyne 0 1A' 1 710
CH2CCH2 allene 0 1A1 1 689
C3H4 cyclopropene 0 1A1 1 615
C3H5 Allyl radical 0 2A2 1 769
C3H5 Allyl radical 0 2A" 2 264
C3H5+ Allyl cation 1 1A1 1 331
CH3CHCH 1-propenyl radical 0 2A' 1 388
C3H6 Cyclopropane 0 1A1' 1 899
CH2CHCH3 Propene 0 1A' 1 983
CH3CHCH3 Isopropyl radical 0 2A 1 583
CH3CHCH3+ Isopropyl cation 1 1A 1 528
C3H7 n-Propyl radical 0 2A" 1 689
C3H7+ n-propyl cation 1 1A' 1 8
C3H7+ cyclopropane, protonated 1 1A' 1 478
C3H8 Propane 0 1A1 1 665
LiCN lithium cyanide 0 1Σ 1 612
LiCN lithium cyanide 0 1A' 2 486
LiCN lithium cyanide 0 1Σ 3 472
NCN Cyanoimidogen 0 3Σg 1 418
NCN Cyanoimidogen 0 1Σg 1 389
CNN Diazocarbene 0 3Σ- 1 605
CN2 3H-Diazirin-3-ylidene 0 1A1 1 389
N3- azide anion -1 1Σg 1 225
N3 azide radical 0 2Πg 1 598
N3+ azide cation 1 3Σg 1 526
N3+ azide cation 1 3Σ 2 530
HCCN cyanomethylene 0 3A" 1 453
HCCN cyanomethylene 0 3Σ 2 435
HCCN cyanomethylene 0 1A' 1 431
HCNN diazomethyl radical 0 2A" 1 9
HN3 hydrogen azide 0 1A' 1 699
HN3+ Hydrazoic acid cation 1 2A" 1 661
HNCNH diiminomethane 0 1A 1 642
CH2N2 diazirine 0 1A1 1 250
CH2NN diazomethane 0 1A1 1 286
NH2CN cyanamide 0 1A' 1 220
NH2CN cyanamide 0 1A1 2 436
NH2NN+ hydrazoic acid, protonated 1 1A' 1 593
HNNNH+ 1,2-Triazadienium 1 1A 1 619
CH3CN- acetonitrile anion -1 2E 1 604
CH3CN- acetonitrile anion -1 2A' 2 579
CH3CN Acetonitrile 0 1A1 1 716
CH3CN+ Acetonitrile cation 1 2E 1 216
CH3CN+ Acetonitrile cation 1 2A" 2 292
CHNCH2 2H-Azirine 0 1A' 1 543
HCNCH2+ 2H-Azirine cation 1 2A' 1 595
CHNHCH 1H-Azirine 0 1A' 1 543
CH3NC methyl isocyanide 0 1A1 1 311
H2CCNH Ethenimine 0 1A' 1 545
HCCNH2 Ethynamine 0 1A' 1 543
H2CNCH methyleneaminomethylene 0 1A' 1 546
NCNH3+ Cyanamide, protonated 1 1A1 1 453
HNCNH2+ diiminomethane, protonated 1 1A' 1 486
NH3CN+ cyanamide, amine protonated 1 1A1 1 620
NH2CNH+ cyanamide, cn protonated 1 1A1 1 620
CH3CHN methylmethaniminyl radical 0 2A' 1 387
CH2CHNH vinylazine 0 2A" 1 450
CH2CHNH vinylazine 0 2A" 2 427
NHCHNH2 aminomethanimine 0 1A 1 303
C2H5N Aziridine 0 1A' 1 303
CH2CHNH2 aminoethene 0 1A 1 243
CH2NCH3 N-methylmethanimine 0 1A' 1 245
NH2BHNH2 diaminoborane 0 1A1 1 7
CH3CHNH ethanimine 0 1A' 1 249
CH3CHNH ethanimine 0 1A' 2 359
C2H5NH+ Protonated Aziridine 1 1A1 1 444
C2H6N+ aziridine, protonated 1 1A1 1 553
NH2CH2NH2 diaminomethane 0 1A1 1 351
NH2CH2NH2 diaminomethane 0 1A 2 26
CH3CH2NH2 Ethylamine 0 1A' 1 343
CH3CH2NH2 Ethylamine 0 1A 2 562
CH3NHCH3 Dimethylamine 0 1A' 1 325
NH2CH2NH3+ diaminoethane, protonated 1 1A' 1 6
(CH3)2NH2+ dimethylammonium cation 1 1A1 1 456
CH3CH2NH3+ ethylamine, protonated 1 1A' 1 456
Li2O dilithium oxide 0 1Σg 1 582
Li2O+ dilithium oxide cation 1 2Π 1 382
LiO2 Lithium dioxide 0 1A1 1 612
CCO Dicarbon monoxide 0 3Σ 1 503
CCO Dicarbon monoxide 0 1Π 1 451
BO2- Boron dioxide anion -1 1Σg 1 279
BO2 Boron dioxide 0 2ΠG 1 301
BO2+ Boron dioxide cation 1 3Σg 1 310
BO2+ Boron dioxide cation 1 1Πg 1 44
NCO- cyanate -1 1Σ 1 245
NCO isocyanato radical 0 2Π 1 631
CNO- fulminate -1 1Σ 1 242
CO2- Carbon dioxide anion -1 2A1 1 304
CO2- Carbon dioxide anion -1 2Πu 2 41
CO2 Carbon dioxide 0 1Σg 1 1102
CO2+ Carbon dioxide cation 1 2Πg 1 316
CO2+ Carbon dioxide cation 1 2Π 2 393
N2O- Nitrous oxide anion -1 2A' 1 529
N2O Nitrous oxide 0 1Σ 1 766
N2O+ Nitrous oxide cation 1 2Π 1 83
NO2- Nitrogen dioxide anion -1 1A1 1 272
NO2 Nitrogen dioxide 0 2A1 1 685
NO2+ Nitrogen dioxide cation 1 1Σg 1 567
O3- Ozone anion -1 2B1 1 70
O3- Ozone anion -1 2 35
O3 Ozone 0 1A1 1 611
O3+ Ozone cation 1 2A1 1 82
HCCO ketenyl radical 0 2Π 1 678
HCCO ketenyl radical 0 2A" 2 672
HNCO Isocyanic acid 0 1A' 1 324
HOCN cyanic acid 0 1A' 1 287
HCNO fulminic acid 0 1Σ 1 673
HCNO fulminic acid 0 1A' 2 426
HOCO Hydrocarboxyl radical 0 1A' 1 656
HOCO Hydrocarboxyl radical 0 1A' 2 653
HOCO+ Hydrocarboxyl cation 1 1A' 1 287
HCOO formate neutral radical 0 2A' 1 406
HCO2- formate anion -1 1A1 1 247
NNOH+ Nitrous Oxide, O-protonated 1 1A' 1 465
HNNO nitrosoazane 0 1A' 1 6
HNNO+ Nitrous oxide, N-protonated 1 1A' 1 463
HNNO+ Nitrous oxide, N-protonated 1 1Σ 2 13
HNO2 Nitrous acid 0 1A' 1 319
HNO2+ nitrous acid cation 1 2A' 1 74
O3H+ protonated ozone 1 1A' 1 653
O3H+ protonated ozone 1 1A' 2 603
C2H2O Oxirene 0 1A1 1 637
CH2CO Ketene 0 1A1 1 711
CH2CO+ Ketene cation 1 2B1 1 82
Be(OH)2 Beryllium hydroxide 0 1A1 1 439
Be(OH)2 Beryllium hydroxide 0 1A 2 535
Be(OH)2 Beryllium hydroxide 0 1Σg 3 166
HCCOH ethynol 0 1A' 1 295
HCOOH Formic acid 0 1A' 1 695
HCOOH Formic acid 0 1A' 2 639
CH2O2 Dioxirane 0 1A1 1 290
NH2NO Nitrosamide 0 1A 1 451
H2COO Dioxymethyl radical 0 2A' 1 536
H2COO+ dioxymethyl cation 1 2A' 1 517
H2O3 Hydrogen trioxide 0 1A 1 366
CH2BOH hydroxy(methylene)borane 0 1A' 1 482
BH3CO Borane carbonyl 0 1A1 1 745
CH3BO Borane, methyloxo- 0 1A1 1 485
CH3CO- Acetyl anion -1 1A' 1 62
CH3CO Acetyl radical 0 2A' 1 344
CH3CO+ acetyl cation 1 1A1 1 284
CH2CHO Vinyloxy radical 0 2A" 1 277
CH2COH+ ketene, protonated 1 1A' 1 557
CHONH2 formamide 0 1A' 1 460
CHONH2 formamide 0 1A 2 397
CH2NOH formaldoxime 0 1A' 1 460
CH3NO nitrosomethane 0 1A' 1 463
CNOH3 1,2-oxaziridine 0 1A 1 470
HOCHNH hydroxymethylimine 0 1A' 1 549
HOCHNH hydroxymethylimine 0 1A' 2 363
HOCHNH hydroxymethylimine 0 1A' 3 396
CH3OO- methylperoxy anion -1 1A' 1 261
CH3OO- methylperoxy anion -1 1A' 2 23
CH3OO methylperoxy radical 0 2A" 1 297
CH3OO+ methylperoxy cation 1 1A' 1 283
CH3OO+ methylperoxy cation 1 1A' 2 27
CH2OOH CH2OOH radical 0 2A 1 232
CH3CHO Acetaldehyde 0 1A' 1 708
CH3CHO+ acetaldehyde cation 1 2A' 1 637
C2H4O Ethylene oxide 0 1A1 1 716
C2H4O+ ethylene oxide cation 1 2B1 1 639
CH2CHOH ethenol 0 1A' 1 294
H2COCH2+ Methyl, (methyleneoxoniumyl)- 1 2A2 1 624
H2COCH2+ Methyl, (methyleneoxoniumyl)- 1 2A" 2 6
H2CONH2+ protonated formamide 1 1A' 1 369
NH2CHOH+ Formamide, O-protonated 1 1A' 1 620
H2OH2CO water formaldehyde dimer 0 1A 1 215
CH2(OH)2 methanediol 0 1A 1 350
CH3OOH Methyl peroxide 0 1A 1 250
CH3CH2O Ethoxy radical 0 2A' 1 318
CH3CHOH 1-hydroxy-ethyl radical 0 2A 1 494
CH3CHOH+ acetaldehyde, protonated 1 1A' 1 436
CH2CH2OH 2-hydroxy ethyl radical 0 2A' 1 339
CH2CH2OH 2-hydroxy ethyl radical 0 2A 2 311
C2H4OH+ ethylene oxide, protonated 1 1A' 1 562
CH3OCH2 methoxymethyl radical 0 2A 1 309
NH2CH2OH aminomethanol 0 1 523
CH3CH2OH Ethanol 0 1A' 1 535
CH3CH2OH Ethanol 0 1A 2 3
CH3OCH3 Dimethyl ether 0 1A1 1 529
H2OCH3OH water methanol dimer 0 1A 1 208
CH3OHH2O methanol water dimer 0 1A' 1 201
FCN Cyanogen fluoride 0 1Σ 1 299
BeF2 Beryllium fluoride 0 1Σg 1 364
FBO Boron monofluoride monoxide 0 1Σ 1 9
CNF iso cyanogen fluoride 0 1Σ 1 542
FCO Carbonyl fluoride 0 2A' 1 477
FCO+ Carbonyl fluoride cation 1 1Σ 1 464
BF2 Boron difluoride radical 0 2A1 1 571
CF2- Difluoromethylene anion -1 2B1 1 69
CF2 Difluoromethylene 0 1A1 1 849
CF2 Difluoromethylene 0 3B1 1 303
CF2+ Difluoromethylene cation 1 2A1 1 83
FNO Nitrosyl fluoride 0 1A' 1 691
NF2 Difluoroamino radical 0 2B1 1 319
NF2+ Difluoroamino cation 1 1A1 1 284
FOO Dioxygen monofluoride radical 0 2A" 1 189
FOO+ Fluorine dioxide cation 1 1A' 1 608
F2O Difluorine monoxide 0 1A1 1 334
F3- trifluoride anion -1 1Σg 1 359
F3- trifluoride anion -1 1Σ 2 77
HCCF Fluoroacetylene 0 1Σ 1 753
HCCF+ fluoroacetylene cation 1 2Π 1 296
HFCO formyl fluoride 0 1A' 1 289
HFCO+ formyl fluoride cation 1 2A' 1 460
BHF2 Difluoroborane 0 1A1 1 310
CHF2 difluoromethyl radical 0 2A 1 634
CHF2+ difluoromethyl cation 1 1A1 1 635
NHF2 difluoramine 0 1A' 1 622
CH2F2 Methane, difluoro- 0 1A1 1 796
CH2CHF Ethene, fluoro- 0 1A' 1 697
CH2CHF+ fluoroethene cation 1 2A" 1 68
CH2FOH fluoromethanol 0 1A' 1 618
C2H5F fluoroethane 0 1A' 1 306
NaCN Sodium Cyanide 0 1Σ 1 480
NaCN Sodium Cyanide 0 1A 2 461
NaCN Sodium Cyanide 0 1Σ 3 455
NaO2 Sodium superoxide 0 2A1 1 652
Na2O disodium monoxide 0 1Σg 1 534
Na2O disodium monoxide 0 1A1 2 517
NaOCH3 Sodium methoxide 0 1A1 1 353
MgF2 Magnesium fluoride 0 1Σg 1 369
Mg(OH)2 Magnesium dihydroxide 0 1Ag 1 34
Mg(OH)2 Magnesium dihydroxide 0 1A 2 212
Mg(OH)2 Magnesium dihydroxide 0 1Σg 3 326
AlCN Aluminum monocyanide 0 1Σ 1 575
AlNC Aluminum isocyanide 0 1Σ 1 647
SiC2 Silicon dicarbide 0 1A1 1 613
SiO2 silicon dioxide 0 1Σg 1 292
SiF2 Silicon difluoride 0 1A1 1 680
SiF2 Silicon difluoride 0 3B1 1 351
SiF2+ Silicon difluoride cation 1 2A1 1 486
SiH2F2 difluorosilane 0 1A1 1 662
CH3SiFH2 fluoromethylsilane 0 1A' 1 4
SiH2(CH3)2 dimethylsilane 0 1A1 1 280
Si3H8 trisilane 0 1A1 1 819
PO2- Phosphorus dioxide anion -1 1A1 1 241
PO2 Phosphorus dioxide 0 2A1 1 245
PO2+ Phosphorus dioxide cation 1 1Σg 1 282
PF2 Phosphorus difluoride 0 1A1 1 662
PF2+ Phosphorus difluoride cation 1 1A1 1 574
PPO Phosphorus oxide phosphide 0 1Σ 1 351
CH3PHCH3 dimethylphosphine 0 1A' 1 457
Li2S dilithium sulfide 0 1Σg 1 545
Li2S dilithium sulfide 0 1A1 2 546
OCS Carbonyl sulfide 0 1Σ 1 785
OCS+ Carbonyl sulfide cation 1 2Π 1 313
NNS Nitrogen sulfide 0 1Σ 1 420
SCN- thiocyanide anion -1 1Σ 1 224
SCN thiocyanato radical 0 2Π 1 279
SNO Nitrogen oxide sulfide 0 2A' 1 800
SNO Nitrogen oxide sulfide 0 2Π 2 1
NSO sulfinyl amidogen 0 2A' 1 761
SO2- Sulfur dioxide anion -1 2B1 1 298
SO2 Sulfur dioxide 0 1A1 1 1168
SO2+ Sulfur dioxide cation 1 2A1 1 309
FNS Thionitrosyl fluoride 0 1A' 1 638
FSN Thiazyl fluoride 0 1A' 1 719
SF2- sulfur difluoride anion -1 2A' 1 360
SF2- sulfur difluoride anion -1 2Π 2 378
SF2 sulfur difluoride 0 1A1 1 809
SF2+ sulfur difluoride cation 1 2B1 1 82
Na2S Sodium sulfide 0 1ΣG 1 688
Na2S Sodium sulfide 0 1A1 2 692
CS2- Carbon disulfide anion -1 2A1 1 428
CS2 Carbon disulfide 0 1Σg 1 711
CS2+ Carbon disulfide cation 1 2Π 1 287
SSO Disulfur monoxide 0 1A' 1 652
SiS2 Silicon disulfide 0 1Σg 1 514
S3- Sulfur trimer anion -1 2B1 1 348
S3 Sulfur trimer 0 1A1 1 700
S3 Sulfur trimer 0 1A1' 2 589
S3+ Sulfur trimer cation 1 2B2 1 595
HSCN thiocyanic acid 0 1A' 1 529
HNCS Isothiocyanic acid 0 1A' 1 490
HNCS Isothiocyanic acid 0 1Σ 2 175
SO2H+ protonated sulfur dioxide 1 1A' 1 471
CH2CS Thioketene 0 1A1 1 693
HSSSH trisulfane 0 1A 1 369
HSSSH trisulfane 0 1A' 2 457
CHSNH2 thioformamide 0 1A' 1 522
NHCHSH Methanimidothioic acid 0 1A' 1 620
C2H4S Thiirane 0 1A1 1 721
CH2CHSH Ethenethiol 0 1A' 1 545
CH3CHS Thioacetaldehyde 0 1A' 1 695
CH3SSH Hydrogen methyl disulfide 0 1A 1 680
HSCH2SH Methanedithiol 0 1A 1 624
CH3CH2SH ethanethiol 0 1A' 1 760
CH3CH2SH ethanethiol 0 1A 2 622
CH3SCH3 Dimethyl sulfide 0 1A1 1 676
CH3SCH3+ dimethyl sulfide cation 1 2B1 1 578
SFCl Sulfur chloride fluoride 0 1A' 1 620
FClO chlorosyl fluoride 0 1A' 1 746
ClCN chlorocyanogen 0 1Σ 1 321
ClCO carbonyl monochloride 0 2A' 1 457
ClCO carbonyl monochloride 0 2Σ 2 43
CFCl chlorofluoromethylene 0 1A' 1 536
ClNO Nitrosyl chloride 0 1A' 1 725
OClO- Chlorine dioxide anion -1 1A' 1 616
OClO Chlorine dioxide 0 2B1 1 877
OClO+ Chlorine dioxide cation 1 1A1 1 278
ClOO chloroperoxy radical 0 2A" 1 284
ClOO+ chloroperoxy cation 1 1A' 1 297
ClOF Chlorine hypofluorite 0 1A' 1 743
BeCl2 Beryllium chloride 0 1Σg 1 361
CCl2- dichloromethylene anion -1 2B1 1 288
CCl2 dichloromethylene 0 1A1 1 321
CCl2+ dichloromethylene cation 1 2A1 1 81
OPCl Phosphorus oxychloride 0 1A' 1 737
ClSO Sulfur chloride oxide 0 2A" 1 664
Cl2O Dichlorine monoxide 0 1A1 1 294
MgCl2 Magnesium dichloride 0 1Σg 1 253
SiCl2 Dichlorosilylene 0 1A1 1 292
ClS2 Sulfur chloride 0 2A" 1 246
SCl2 Sulfur dichloride 0 1A1 1 481
Cl3- trichloride anion -1 1Σg 1 356
HCCCl Chloroacetylene 0 1Σ 1 417
COHCl Formyl chloride 0 1A' 1 288
CHFCl Chlorofluoromethyl radical 0 1A 1 655
CHFCl+ Chlorofluoromethyl cation 1 1A' 1 620
HOClO Chlorous acid 0 1A 1 267
HOClO Chlorous acid 0 1A' 2 65
BHCl2 Borane, dichloro- 0 1A1 1 290
CHCl2+ dichloromethyl cation 1 1A1 1 625
NHCl2 dichloroamine 0 1A' 1 621
CHCl2 dichloromethyl radical 0 2B1 1 476
CHCl2 dichloromethyl radical 0 2A' 2 470
CH2FCl fluorochloromethane 0 1A' 1 291
CH2Cl2 Methylene chloride 0 1A1 1 773
SiH2Cl2 dichlorosilane 0 1A1 1 607
C2H3Cl Ethene, chloro- 0 1A' 1 308
CH3OCl methyl hypochlorite 0 1A' 1 269
CH2CH2Cl 2-chloroethyl radical 0 2A' 1 523
CHClCH3 1-chloroethyl radical 0 2A 1 514
CH3CH2Cl Ethyl chloride 0 1A' 1 301
KCN Potassium cyanide 0 1Σ 1 377
KCN Potassium cyanide 0 1Σ 2 356
KCN Potassium cyanide 0 1A' 3 353
CaF2 Calcium difluoride 0 1Σg 1 193
CaCl2 Calcium Chloride 0 1Σg 1 297
TiO2 Titanium dioxide 0 1A1 1 425
CuCN Copper cyanide 0 1Σ 1 39
CuCN Copper cyanide 0 3Π 1 38
CuF2 Copper difluoride 0 2Πg 1 462
CuF2 Copper difluoride 0 2B2 2 45
ZnCN Zinc monocyanide 0 2Σ 1 576
ZnCN Zinc monocyanide 0 2A' 2 6
ZnNC Zinc isocyanide 0 2Σ 1 578
ZnF2 Zinc difluoride 0 1Σg 1 225
ZnF2 Zinc difluoride 0 1A1 2 25
ZnCl2 Zinc dichloride 0 1Σg 1 179
ZnCl2 Zinc dichloride 0 1A1 2 31
Zn(CH3)2 dimethyl zinc 0 1A1' 1 184
Zn(CH3)2 dimethyl zinc 0 1A1G 2 46
Zn(CH3)2 dimethyl zinc 0 1A1 3 31
GeO2 Germanium dioxide 0 1Σg 1 628
GeF2 Germanium difluoride 0 1A1 1 365
GeS2 Germanium disulfide 0 1Σg 1 358
GeCl2 Germanium dichloride 0 1A1 1 661
AsO2 Aresenic dioxide 0 2A1 1 372
OCSe Carbonyl selenide 0 1Σ 1 652
SeO2 Selenium dioxide 0 1A1 1 689
SeO2+ Selenium dioxide cation 1 2A1 1 503
SeF2 Selenium difluoride 0 1A1 1 602
SCSe Carbon sulfide selenide 0 1Σ 1 612
SeCl2 Selenium Dichloride 0 1A1 1 600
CSe2 Carbon diselenide 0 1A1 1 404
CH3SeCH3 dimethylselenide 0 1A1 1 460
BrCN Cyanogen bromide 0 1Σ 1 692
BrNO Nitrosyl bromide 0 1A' 1 275
OBrO Bromine dioxide radical 0 2B1 1 604
BrOO Bromine dioxide 0 2A" 1 574
BrOCl Bromine hypochlorite 0 1A' 1 274
CBr2 dibromomethylene 0 1A1 1 494
CBr2 dibromomethylene 0 3B1 1 520
BeBr2 Beryllium bromide 0 1ΣG 1 603
BrOBr Bromine oxide 0 1A1 1 269
SBr2 Sulfur dibromide 0 1A1 1 635
CaBr2 Calcium dibromide 0 1ΣG 1 492
SeBr2 Selenium dibromide 0 2A1 1 636
Br3- tribromide anion -1 1Σg 1 599
HCCBr bromoacetylene 0 1Σ 1 494
COHBr Formyl bromide 0 1A' 1 278
CHBr2 dibromomethyl radical 0 2A' 1 592
CH2BrF Methane, bromofluoro- 0 1A' 1 460
CH2BrCl Methane, bromochloro- 0 1A' 1 651
CH2Br2 dibromomethane 0 1A1 1 667
C2H3Br vinyl bromide 0 1A' 1 272
CH3MgBr Methyl Magnesium Bromide 0 1A1 1 587
C2H5Br Ethyl bromide 0 1A' 1 621
KrF2 Krypton difluoride 0 1Σg 1 340
TeO2 Tellurium Dioxide 0 1A1 1 145
SCTe Carbon sulfide Telluride 0 1Σ 1 145
ICN Cyanogen iodide 0 1Σ 1 200
INO Nitrosyl iodide 0 1A' 1 122
I3- triiodide -1 1ΣG 1 153
CH2FI fluoroiodomethane 0 1A' 1 224
CH2ClI chloroiodomethane 0 1A' 1 151
CH2BrI bromoiodomethane 0 1A' 1 125
CH2I2 Diiodomethane 0 1A1 1 224
C2H3I Vinyl iodide 0 1A' 1 159
C2H5I Ethyl iodide 0 1A' 1 168
XeF2 Xenon difluoride 0 1ΣG 1 185
B4H10 Tetraborane(10) 0 1A1 1 414
C4 Carbon tetramer 0 3Σg 1 725
C4 Carbon tetramer 0 1Σ 1 623
C4+ Carbon tetramer cation 1 2Πg 1 73
C4H2 Diacetylene 0 1Σg 1 481
C4H2 Diacetylene 0 1AG 2 27
C4H2+ diacetlyene cation 1 2Πg 1 669
C4H4 Tetrahedrane 0 1A1 1 628
C2H3CCH 1-Buten-3-yne 0 1A' 1 305
C4H4 cyclobutadiene 0 1Ag 1 352
C4H4 cyclobutadiene 0 1A1g 2 44
H2CCCCH2 Butatriene 0 1Ag 1 289
CH2CHCHCH2 1,3-Butadiene 0 1Ag 1 278
CH2CHCHCH2 1,3-Butadiene 0 1A 2 333
CHCCH2CH3 1-Butyne 0 1A' 1 415
CH3CCCH3 2-Butyne 0 1A1' 1 279
CH2CCHCH3 1,2-Butadiene 0 1A' 1 304
C4H6 Cyclobutene 0 1A1 1 310
C4H6 1-Methylcyclopropene 0 1A 1 594
C4H6 Methylenecyclopropane 0 1A1 1 309
C4H6 Bicyclo[1.1.0]butane 0 1A1 1 469
CH3CHCHCH2 methylallyl radical 0 2A" 1 387
CH2CHCH2CH3 1-Butene 0 1A 1 548
CH2C(CH3)CH3 1-Propene, 2-methyl- 0 1A1 1 302
CH3CHCHCH3 2-Butene, (Z)- 0 1A1 1 318
C4H8 methylcyclopropane 0 1A' 1 416
CH3CHCHCH3 2-Butene, (E)- 0 1Ag 1 300
C4H8 cyclobutane 0 1A1 1 524
B(CH3)3 trimethylborane 0 1A 1 6
C(CH3)3 Tert-butyl radical 0 2A" 1 210
CH3CHCH2CH3 2-Butyl radical 0 1A 1 201
CH2CH(CH3)2 Isobutyl radical 0 2A' 1 239
CH3CH(CH3)CH3 Isobutane 0 1A1 1 297
CH3CH2CH2CH3 Butane 0 1Ag 1 622
CH3CH2CH2CH3 Butane 0 1A 2 477
Li3N trilithium nitride 0 1A' 1 447
Li3N trilithium nitride 0 1A1 2 379
C2N2 Cyanogen 0 1Σg 1 564
C2N2+ Cyanogen cation 1 2Πg 1 80
HCCCN Cyanoacetylene 0 1Σ 1 276
HCCCN+ Cyanoacetylene cation 1 2Π 1 305
HNCCNH Ethenediimine 0 1AG 1 617
H2CNCN cyanamide, methylene 0 1 618
C3H3N acrylonitrile 0 1A' 1 302
C3H3N+ acrylonitrile cation 1 2A" 1 457
CH3N3 methyl azide 0 1A' 1 453
NH2CH2CN Aminoacetonitrile 0 1A' 1 469
NH2CCNH2 Diaminoacetylene 0 1A 1 470
NH2CCNH2 Diaminoacetylene 0 1A1 2 178
CH3NHN2+ methyl azide, protonated 1 1A 1 456
C2H5CN ethyl cyanide 0 1A' 1 555
CH5N3 Guanidine 0 1A 1 324
H2NCHCHNH2 diaminoethylene 0 1A 1 584
H2NCHCHNH2 diaminoethylene 0 1AG 2 4
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A1 1 383
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A 2 33
CH3NNCH3 (E)-1,2-Dimethyldiazene 0 1AG 1 394
CH6N3+ guanidinium 1 1A1' 1 326
CH6N3+ guanidinium 1 1A1 2 323
C3H7N Cyclopropylamine 0 1A' 1 296
CH7N3 triaminomethane 0 1A 1 508
C3H7N Azetidine 0 1A' 1 6
C2H8N2 Ethylenediamine 0 1Ag 1 287
CH3NHNHCH3 dimethyl hydrazine 0 1A 1 248
CH3CH(NH2)CH3 2-Propanamine 0 1A' 1 291
N(CH3)3 Trimethylamine 0 1A1 1 301
NH2CH2CH2CH3 1-Propanamine 0 1A' 1 516
C3H7NH3+ n-propylamine, protonated 1 1A' 1 454
(CH3)3NH+ protonated trimethyl amine 1 1A1 1 470
Li2O2 dilithium dioxide 0 1AG 1 9
C3O Tricarbon monoxide 0 1Σ 1 502
C3O Tricarbon monoxide 0 3A' 1 7
B2O2 Diboron dioxide 0 1Σg 1 284
CO3-- carbonate -2 1A1' 1 243
CO3 Carbon trioxide 0 1A1 1 71
ONNO NO dimer 0 1A1 1 634
ONNO NO dimer 0 1Ag 2 531
ONNO NO dimer 0 1A 3 7
NO3- nitrate anion -1 1A1' 1 479
NO3 Nitrogen trioxide 0 2A1' 1 103
NO3 Nitrogen trioxide 0 2B2 2 51
NO3 Nitrogen trioxide 0 2B2 3 108
NO3+ nitrogen trioxide cation 1 1A1 1 397
NO3+ nitrogen trioxide cation 1 1A1' 2 264
HCO3- bicarbonate anion -1 1A' 1 58
HNO3 Nitric acid 0 1A' 1 621
NH2NO2 nitramide 0 1A1 1 6
NH2NO2 nitramide 0 1A' 2 453
HCCCHO 2-propynal 0 1A' 1 6
C2H2CO cyclopropenone 0 1A1 1 4
C3H2O Propadienal 0 1A1 1 622
C3H2O Propadienal 0 1A' 2 622
C2H2O2 Ethanedial 0 1Ag 1 681
C2H2O2+ Ethanedial cation 1 2AG 1 61
H2CO3 Carbonic acid 0 1A1 1 288
H2NO3+ Nitric Acid, Protonated 1 1A1 1 327
HOCH2CN cyanomethanol 0 1A' 1 9
HOCH2CN cyanomethanol 0 1A 2 526
CH3NCO methylisocyante 0 1A' 1 591
C2H3NO Nitrosoethylene 0 1A' 1 397
CH3COO- acetate anion -1 1A' 1 238
CH3COO- acetate anion -1 1A 2 26
CH3NO2 Methane, nitro- 0 1A' 1 609
CH3NO2 Methane, nitro- 0 1A' 2 6
NH2COOH Carbamic acid 0 1A' 1 427
NH2COOH Carbamic acid 0 1A 2 419
CH3ONO Methyl nitrite 0 1A' 1 313
CH3ONO Methyl nitrite 0 1A' 2 3
H3BO3 Boric acid 0 1A' 1 245
H3CO3+ carbonic acid, protonated 1 1A' 1 329
CH2CHCHO Acrolein 0 1A' 1 623
CH2CHCHO Acrolein 0 1A' 2 554
C3H4O 2-Propyn-1-ol 0 1A' 1 127
C3H4O Cyclopropanone 0 1A1 1 308
C3H4O Methylketene 0 1A' 1 130
C3H4O allenol 0 1A' 1 264
NH2CONH2 Urea 0 1A 1 447
NH2CONH2 Urea 0 1A' 2 352
NH2CONH2 Urea 0 1A1 3 476
NH2CONH2+ Urea cation 1 2A2 1 72
NH2CONH2+ Urea cation 1 2A 2 13
CH3COOH Acetic acid 0 1A' 1 303
CH3OCHO methyl formate 0 1A' 1 299
CHOCH2OH hydroxy acetaldehyde 0 1A' 1 302
C2H4O2 1,3-dioxetane 0 1Ag 1 243
C2H4O2 1,3-dioxetane 0 1A1 2 25
NH3COOH+ protonated Carbamic acid 1 1A' 1 453
NH2COOH2+ Carbamic acid, O-protonated 1 1A 1 458
HCOOHH2O Formic acid water dimer 0 1A 1 204
H2OHCOOH Water formic acid dimer 1 0 1A 1 199
H2OHCOOH Water formic acid dimer 2 0 1A 1 205
HOCH2OOH hydroxy methyl peroxide 0 1A 1 48
CH3COCH2 Acetonyl radical 0 2A" 1 456
CH3CONH2 Acetamide 0 1A' 1 297
CH3CHNOH Acetaldoxime 0 1A' 1 315
CH3CHNOH Acetaldoxime 0 1A' 2 447
HCONHCH3 N-methylformamide 0 1A' 1 451
HCONHCH3 N-methylformamide 0 1A' 3 437
CH3C(OH)=NH Ethaninidic acid 0 1A' 1 591
CH2C(OH)NH2 1-amino vinyl alchohol 0 1A 1 586
C2H5OO ethylperoxy radical 0 2A' 1 281
CH5N2O+ urea, N-protonated 1 1A' 1 453
H2NCOHNH2+ urea, protonated 1 1A' 1 453
CH3COCH3- acetone anion -1 2A' 1 369
CH3COCH3 Acetone 0 1A1 1 503
CH3COCH3 Acetone 0 1A 2 34
CH3COCH3 Acetone 0 3A" 1 57
C3H6O Propylene oxide 0 1A 1 288
C3H6O 2-Propen-1-ol 0 1A 1 417
C3H6O 2-Propen-1-ol 0 1A' 2 30
CH3CH2CHO Propanal 0 1A' 1 665
C3H6O Oxetane 0 1A1 1 445
C3H6O Oxetane 0 1A' 2 424
C3H5OH Cyclopropanol 0 1A 1 456
C3H6O Acetone enol 0 1A' 1 494
C2H6O2 1,2-Ethanediol 0 1Ag 1 264
CH3OOCH3 dimethylperoxide 0 1Ag 1 246
CH3OOCH3 dimethylperoxide 0 1A 2 78
CH3COHCH3+ acetone, protonated 1 1A 1 11
HOCH2CH2NH2 monoethanolamine 0 1A' 1 33
HOCH2CH2NH2 monoethanolamine 0 1A 2 33
HOCH2CH2NH2 monoethanolamine 0 1A 3 395
CH3CHOHCH3 Isopropyl alcohol 0 1A 1 288
C3H7OH 1-Propanol 0 1A' 1 270
C3H7OH 1-Propanol 0 1A 2 518
CH3OC2H5 Ethane, methoxy- 0 1A' 1 449
H2OCH3OCH3 water dimethylether dimer 0 1A 1 177
C3H9O+ trimethyl oxonium cation 1 1A1 1 6
Li2F2 Lithium fluoride dimer 0 1AG 1 619
C2F2 difluoroacetylene 0 1Σg 1 295
CF2O Carbonic difluoride 0 1A1 1 759
CF2O+ Carbonic difluoride cation 1 2B2 1 669
BF3- Borane, trifluoro- anion -1 2A1 1 265
BF3- Borane, trifluoro- anion -1 2A1 2 301
BF3 Borane, trifluoro- 0 1A' 1 887
BF3+ boron trifluoride cation 1 2A2' 1 72
BF3+ boron trifluoride cation 1 2B2 2 409
BF3+ boron trifluoride cation 1 2B2 3 668
FNO2 Nitryl fluoride 0 1A1 1 471
N2F2 Dinitrogen difluoride, (E)- 0 1Ag 1 287
N2F2 (Z)-Difluorodiazene 0 1A1 1 305
FONO Nitrosyl hypofluorite 0 1A' 1 471
CF3- Trifluoromethyl anion -1 1A1 1 467
CF3 Trifluoromethyl radical 0 2A1 1 302
CF3+ Trifluoromethyl cation 1 1A1' 1 468
FOOF Perfluoroperoxide 0 1A 1 330
NF3- Nitrogen trifluoride anion -1 2A1 1 303
NF3- Nitrogen trifluoride anion -1 2A 2 275
NF3 Nitrogen trifluoride 0 1A1 1 691
NF3+ Nitrogen trifluoride cation 1 2A1 1 301
CHF3 Methane, trifluoro- 0 1A1 1 750
NF3H+ protonated nitrogen trifluoride 1 1A1 1 473
CH2CF2 Ethene, 1,1-difluoro- 0 1A1 1 306
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 0 1A1 1 268
C2H2F2 Ethene, 1,2-difluoro-, (E)- 0 1Ag 1 256
CH3COF Acetyl fluoride 0 1A' 1 306
CH2FCHO Fluoroacetaldehyde 0 1A' 1 7
CH2FCHO Fluoroacetaldehyde 0 1A' 2 3
CH3CHF2 Ethane, 1,1-difluoro- 0 1A' 1 616
C2H4F2 1,2-difluoroethane 0 1Ag 1 642
C2H4F2 1,2-difluoroethane 0 1A 2 631
CH2CHCH2F Allyl Fluoride 0 1A' 1 604
CH2CHCH2F Allyl Fluoride 0 1A 2 547
CH3CHCHF trans-1-Fluoro-1-propene 0 1A' 1 582
CH2FCH2OH 2-fluoroethanol 0 1A 1 568
CH3CHFCH3 2-Fluoropropane 0 1A' 1 551
CH2FCH2CH3 1-Fluoropropane 0 1A' 1 491
CH2FCH2CH3 1-Fluoropropane 0 1A 2 547
Na2O2 disodium dioxide 0 1AG 1 233
Na2F2 Sodium Fluoride Dimer 0 1AG 1 6
AlF3 Aluminum trifluoride 0 1A1' 1 912
H3AlO3 Aluminum hydroxide 0 1A' 1 624
Al(CH3)3 trimethyl aluminum 0 1A' 1 216
SiF3 Silicon trifluoride radical 0 2A1 1 491
SiF3+ Silicon trifluoride cation 1 1A1' 1 482
SiHF3 trifluorosilane 0 1A1 1 696
N(SiH3)3 trisilylamine 0 1A' 1 580
SiH(CH3)3 trimethylsilane 0 1A1 1 63
PF3 Phosphorus trifluoride 0 1A1 1 293
P4 Phosphorus tetramer 0 1A1 1 283
P(CH3)3 trimethylphosphine 0 1A1 1 399
SO3-- Sulfate dianion -2 1A1 1 540
SO3- Sulfur trioxide anion -1 2A1 1 294
SO3- Sulfur trioxide anion -1 2A2" 2 289
SO3 Sulfur trioxide 0 1A1' 1 796
SO3+ Sulfur trioxide cation 1 2A2' 1 309
SO3+ Sulfur trioxide cation 1 2B2 2 1
F2SO Thionyl Fluoride 0 1A' 1 409
SF3 Sulfur trifluoride 0 2A' 1 455
SF3 Sulfur trifluoride 0 2B1 2 25
S2N2 Disulfur dinitride 0 1AG 1 741
FSSF Difluorodisulfane 0 1A 1 306
S2F2 Thio-thionyl fluoride 0 1A' 1 324
CS3-- Carbonotrithioate -2 1A1' 1 604
S4 Sulfur tetramer 0 1A1 1 700
S4 Sulfur tetramer 0 1A1 2 662
S4 Sulfur tetramer 0 1AG 3 684
HSO3 Hydroxysulfonyl radical 0 2A 1 283
H2SO3 Sulfurous acid 0 1A' 1 35
H2SO3 Sulfurous acid 0 1A' 2 408
H2CS3 thiocarbonic acid 0 1A1 1 6
NH2CSNH2 Thiourea 0 1A 1 263
CH3CSNH2 Ethanethioamide 0 1A 1 611
C3H6S Thietane 0 1A' 1 287
C3H6S Thiirane, methyl- 0 1A 1 269
CH3CSCH3 Thioacetone 0 1A1 1 346
CH3SOCH3 Dimethyl sulfoxide 0 1A' 1 452
CH2SHCH2SH 1,2-Ethanedithiol 0 1Ag 1 256
CH3SSCH3 Disulfide, dimethyl 0 1A 1 285
CH3CHSHCH3 2-Propanethiol 0 1A' 1 245
C3H7SH 1-Propanethiol 0 1A' 1 244
CH3SCH2CH3 Ethane, (methylthio)- 0 1A' 1 232
COFCl Carbonic chloride fluoride 0 1A' 1 288
ClNO2 Nitryl chloride 0 1A1 1 290
BClF2 Chlorodifluoroborane 0 1A1 1 490
ClONO chlorine nitrite 0 1A' 1 450
ClONO chlorine nitrite 0 1A' 2 3
CF2Cl difluorochloromethyl radical 0 2A' 1 662
ClO3 Chlorine trioxide 0 2A1 1 4
ClO3- chlorate anion -1 1A1 1 239
ClO2F Chloryl fluoride 0 1A' 1 715
ClF3 Chlorine trifluoride 0 1A1' 1 517
ClF3 Chlorine trifluoride 0 1A1 2 622
C2Cl2 dichloroacetylene 0 1Σg 1 267
C2Cl2+ dichloroacetylene cation 1 2Πu 1 82
CCl2O Phosgene 0 1A1 1 289
AlF2Cl Aluminum chloride difluoride 0 1A1 1 265
CFCl2 dichlorofluoromethyl radical 0 2A' 1 654
ClOOCl Dichlorine dioxide 0 1A 1 455
Na2Cl2 Disodium dichloride 0 1Ag 1 228
Cl2CS Thiophosgene 0 1A1 1 383
BCl3 Borane, trichloro- 0 1A1' 1 689
BCl3+ Boron Trichloride cation 1 2A2' 1 647
AlFCl2 Aluminum dichloride fluoride 0 1A1 1 269
CCl3- Trichloromethyl anion -1 1A1 1 259
CCl3 Trichloromethyl radical 0 2A1 1 240
CCl3+ Trichloromethyl cation 1 1A1' 1 281
SOCl2 thionyl chloride 0 1A' 1 295
NCl3 nitrogen trichloride 0 1A1 1 569
AlCl3 Aluminum trichloride 0 1A1' 1 272
SiCl3 trichlorosilyl radical 0 2A1 1 69
SiCl3+ trichlorosilyl cation 1 1A1' 1 282
PCl3 Phosphorus trichloride 0 1A1 1 293
ClSSCl Disulfur dichloride 0 1A 1 253
SSCl2 Thiothionyl chloride 0 1A' 1 658
CHF2Cl difluorochloromethane 0 1A' 1 270
HClO3 Chloric Acid 0 1A' 1 547
HClO3 Chloric Acid 0 1A 2 599
CHFCl2 fluorodichloromethane 0 1A' 1 286
CHCl3 Chloroform 0 1A1 1 402
CDCl3 trichloromethane-d 0 1A1 1 348
SiHCl3 Trichlorosilane 0 1A1 1 287
CHFCHClz (Z)-1-Chloro-2-fluoroethene 0 1A' 1 494
CHFCHCl (E)-1-chloro-2-fluoroethene 0 1A' 1 493
C2H2ClF 1-chloro-1-fluoroethylene 0 1A' 1 495
CH2CCl2 Ethene, 1,1-dichloro- 0 1A1 1 289
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 0 1A1 1 289
CHClCHCl Ethene, 1,2-dichloro-, (E)- 0 1Ag 1 267
CH3COCl Acetyl Chloride 0 1A' 1 287
CH2ClCHO chloroacetaldehyde 0 1A 1 263
CH2ClCHO chloroacetaldehyde 0 1A' 2 256
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 0 1A' 1 447
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 0 1A 2 438
CH3CHFCl Ethane, 1-chloro-1-fluoro- 0 1A 1 253
CH3CHCl2 Ethane, 1,1-dichloro- 0 1A' 1 280
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1Ag 1 251
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1A 2 405
C3H5Cl 1-Propene, 3-chloro- 0 1A 1 257
C3H5Cl 1-chloro-1-propene(Z) 0 1A' 1 279
C3H5Cl 1-chloro-1-propene(E) 0 1A' 1 280
CH2ClCH2OH 2-Chloroethanol 0 1A' 1 450
CH2ClCH2OH2+ 2-chloroethanol, protonated 1 1A 1 452
CH3CHClCH3 Propane, 2-chloro- 0 1A' 1 510
CH2ClCH2CH3 Propane, 1-chloro- 0 1A' 1 241
CH2ClCH2CH3 Propane, 1-chloro- 0 1A 2 223
K2O2 dipotassium dioxide 0 1AG 1 343
ScF3 Scandium trifluoride 0 1A1' 1 388
GaF3 Gallium trifluoride 0 1A1' 1 634
GaCl3 Gallium trichloride 0 1A1' 1 559
AsF3 Arsenic trifluoride 0 1A1 1 268
AsCl3 Arsenous trichloride 0 1A1 1 442
As4 Arsenic tetramer 0 1A1 1 652
AsF3H+ Arsenic trifluoride, protonated 1 1A1 1 553
As(CH3)3 trimethyl arsine 0 1A1 1 206
SeO3 selenium trioxide 0 1A1' 1 340
SeO3 selenium trioxide 0 1A1 2 36
SeOCl2 selenium oxychloride 0 1A' 1 235
BrONO Bromine nitrite 0 1A' 1 264
BrONO Bromine nitrite 0 1A' 2 43
BrO3- Bromate anion -1 1A1 1 8
BrF3 Bromine trifluoride 0 1A1 1 260
COBr2 Carbonic dibromide 0 1A1 1 274
BBr3 Boron tribromide 0 1A1' 1 343
CBr3 tribromomethyl radical 0 2A1 1 590
NBr3 Nitrogen Tribromide 0 1A1 1 652
AlBr3 Aluminum Bromide 0 1A1' 1 6
PBr3 Phosphorus tribromide 0 1A1 1 357
AsBr3 Arsenic tribromide 0 1A1 1 7
CHBrF2 Methane, bromodifluoro- 0 1A' 1 655
CHFClBr fluorochlorobromomethane 0 1A 1 537
CHBrCl2 Methane, bromodichloro- 0 1A' 1 651
CHBr2F dibromofluoromethane 0 1A' 1 589
CHClBr2 Methane, dibromochloro- 0 1A' 1 278
CHBr3 bromoform 0 1A1 1 274
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 0 1A1 1 548
CHBrCHBr Ethene, 1,2-dibromo-, (E)- 0 1AG 1 547
C2H2Br2 1,1-dibromoethene 0 1A1 1 13
CH2BrCH2Cl 1-bromo-2-chloroethane 0 1A' 1 458
CH2BrCH2Cl 1-bromo-2-chloroethane 0 1A 2 477
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1Ag 1 545
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1A 2 508
CH3CHBrCH3 i-propyl bromide 0 1A' 1 262
CH3CH2CH2Br n-propyl bromide 0 1A' 1 262
SbF3 Antimony Trifluoride 0 1A1 1 144
SbCl3 Antimony Trichloride 0 1A1 1 141
TeO3 Tellurium trioxide 0 1A' 1 149
IF3 iodone trifluoride 0 1A1 1 144
NI3 Nitrogen triiodide 0 1A1 1 201
PI3 Phosphorus triiodide 0 1A1 1 176
CHF2I difluoroiodomethane 0 1A' 1 179
CHFClI fluorochloroiodomethane 0 1A 1 180
B5H9 pentaborane9 0 1A1 1 534
C5H4 pentatetraene 0 1A1 1 576
C5H5 cyclopentadienyl radical 0 2E1" 1 46
C5H5 cyclopentadienyl radical 0 2B1 2 330
C5H5- cylopentadienyl anion -1 1A1' 1 257
C5H6 1-Buten-3-yne, 2-methyl- 0 1A' 1 234
C5H6 1,3-Cyclopentadiene 0 1A1 1 266
C5H6 3-Penten-1-yne, (Z)- 0 1A' 1 239
C5H6 3-Penten-1-yne, (E)- 0 1A' 1 233
C5H6 Bicyclo[2.1.0]pent-2-ene 0 1A' 1 256
C5H6 Cyclopropylacetylene 0 1A' 1 245
C5H6 Propellane 0 1A1 1 505
C5H7 cyclopentenyl radical 0 2A2 1 283
C5H7 1,3-pentadienyl radical 0 2B1 1 59
C5H8 1,3-Butadiene, 2-methyl- 0 1A' 1 230
C5H8 Cyclopentene 0 1A' 1 256
C5H8 Bicyclo[1.1.1]pentane 0 1A1' 1 543
C5H8 1,4-Pentadiene 0 1A 1 265
C5H8 1,2-Pentadiene 0 1A' 1 232
C5H8 2,3-Pentadiene 0 1A 1 227
C5H8 1,2-Butadiene, 3-methyl- 0 1A1 1 238
C5H8 1-pentyne 0 1A' 1 284
CH3CCCH2CH3 2-Pentyne 0 1A' 1 9
C5H8 Ethenylcyclopropane 0 1A' 1 416
C5H8 Cyclobutane, methylene- 0 1A' 1 258
C5H8 1,3-Pentadiene, (Z)- 0 1A' 1 326
C5H8 1,3-Pentadiene, (E)- 0 1A' 1 237
C5H8 Spiropentane 0 1A1 1 242
C5H8 Bicyclo[2.1.0]pentane 0 1A' 1 268
CH2CHCH2CH2CH3 1-pentene 0 1A 1 230
CH2CHCH2CH2CH3 1-pentene 0 1A 2 235
C5H10 Cyclopentane 0 1A 1 229
C5H10 2-Butene, 2-methyl- 0 1A' 1 245
C5H10 1-Butene, 2-methyl- 0 1A 1 234
C5H10 2-Pentene, (Z)- 0 1A 1 231
C5H10 2-Pentene, (E)- 0 1A' 1 227
C5H10 Cyclopropane, 1,1-dimethyl- 0 1A1 1 251
C5H11 2-Methylbut-2-yl radical 0 1A 1 165
C5H12 Butane, 2-methyl- 0 1A 1 235
C5H12 Pentane 0 1A1 1 247
C5H12 Propane, 2,2-dimethyl- 0 1A1 1 238
C3H2N2 Malononitrile 0 1A1 1 274
CH2N4 1H-Tetrazole 0 1A' 1 407
C3H3N2- imidizolyl anion -1 1A1 1 403
C3H3N2 imidazolyl radical 0 2B1 1 422
C2H3N3 1H-1,2,4-Triazole 0 1A' 1 4
C4H4N- pyrrolide anion -1 1A1 1 403
C4H4N pyrrolide radical 0 2A2 1 428
C3H4N2 1H-Pyrazole 0 1A' 1 244
C3H4N2 1H-Imidazole 0 1A' 1 506
C3H4N2 4H-Imidazole 0 1A' 1 470
C3H4N2 2H-Imidazole 0 1A1 1 492
C4H5N Pyrrole 0 1A1 1 555
C4H5N (E)-2-Butenenitrile 0 1A' 1 238
C4H5N (Z)-2-Butenenitrile 0 1A' 1 248
C4H5N Cyclopropanecarbonitrile 0 1A' 1 247
C4H5N 3H-pyrrole 0 1A' 1 41
C4H5N 2H-pyrrole 0 1A' 1 42
C4H6N+ pyrrole, protonated 1 1A1 1 456
C4H6N+ pyrrole, beta-protonated 1 1A' 1 442
C4H6N+ pyrrole, alpha-protonated 1 1A' 1 454
C3H6N2 3-Aminopropionitrile 0 1A' 1 237
CH3CH(CH3)CN Propanenitrile, 2-methyl- 0 1A' 1 405
CH3CH2CH2CN Butanenitrile 0 1A' 1 410
C4H9N Pyrrolidine 0 1A' 1 264
C4H9N Cyclobutylamine 0 1A' 1 234
C3H10N2 1,2-Diaminopropane 0 1A 1 226
C(CH3)3NH2 2-Propanamine, 2-methyl- 0 1A 1 93
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 0 1A 1 224
C(NH2)H2CH2CH2CH3 1-Butanamine 0 1A' 1 250
NH(C2H5)2 diethylamine 0 1A' 1 433
CH3C(NH2)HCH2CH3 2-Butanamine 0 1A 1 227
NC4H12+ tetramethyl ammonium cation 1 1A1 1 355
C3O2 Carbon suboxide 0 1Σg 1 674
C3O2 Carbon suboxide 0 1A1 2 41
C3O2+ Carbon suboxide cation 1 2Πu 1 76
B2O3 diboron trioxide 0 1A1 1 571
B2O3 diboron trioxide 0 1ΣG 2 563
BeCO3 Beryllium Carbonate 0 1A1 1 453
N2O3 Dinitrogen trioxide 0 1A' 1 273
ONONO Nitrosyl nitrite 0 1A1 1 373
HOONO2 peroxy nitric acid 0 1A 1 356
C3H2O2 Propiolic acid 0 1A' 1 362
C2H2N2O Furazan 0 1A1 1 594
CHOCOOH oxo acetic acid 0 1A' 1 285
CHOOCHO diformyl ether 0 1A1 1 598
CHOOCHO diformyl ether 0 1A' 2 6
C3H3NO Isoxazole 0 1A' 1 588
C3H3NO Oxazole 0 1A' 1 403
CH3C(O)OO acetyl peroxy radical 0 1A' 1 48
CH3NO3 Methyl nitrate 0 1A' 1 253
C4H4O Furan 0 1A1 1 481
C4H4O+ Furan cation 1 2A2 1 55
CH3COCCH 3-butyn-2-one 0 1A' 1 501
C3H4O2 β–Propiolactone 0 1A' 1 258
C3H4O2 Methyl glyoxal 0 1A' 1 340
C3H4O2 2-Propenoic acid 0 1A' 1 241
C3H4O2 propanedial 0 1A 1 233
C3H4O2 propenalol 0 1A' 1 234
HOCHCCHOH allenediol 0 1A 1 335
HOCH2COOH Hydroxyacetic acid 0 1A 1 273
HOCH2COOH Hydroxyacetic acid 0 1A 2 28
C2H4O3 trioxolane124 0 1A 1 219
C2H4O3 1,2,3-trioxolane 0 1A' 1 361
CH2CHCONH2 Acrylamide 0 1A 1 232
CH3OCH2CN Methoxyacetonitrile 0 1A' 1 443
CH3OCH2CN Methoxyacetonitrile 0 1A 2 460
H2NCH2COOH Glycine 0 1A' 1 257
CH2CHOCHCH2 Vinyl ether 0 1A1 1 241
CH2CHOCHCH2 Vinyl ether 0 1A 2 323
C4H6O Cyclobutanone 0 1A1 1 248
C4H6O Furan, 2,3-dihydro- 0 1A 1 231
C4H6O Furan, 2,5-dihydro- 0 1A1 1 227
CHOCHCHCH3 2-Butenal 0 1A' 1 252
C4H6O cis-2-butenal 0 1A 1 238
CH3CH2COOH Propanoic Acid 0 1A' 1 359
CH3COOCH3 methyl acetate 0 1A' 1 286
HCOOC2H5 Ethyl formate 0 1A' 1 500
C2H6N2O Urea, methyl- 0 1A 1 229
C3H6O2 1,3-Dioxolane 0 1A 1 136
C3H6O2 1,3-Dioxolane 0 1A' 2 25
C3H6O2 1,3-Dioxolane 0 1A 3 150
C3H7NO dimethylformamide 0 1A' 1 242
C3H7NO dimethylformamide 0 1A 2 39
C3H7NO dimethylformamide 0 1A' 3 16
C3H7NO Propanamide 0 1A' 1 224
CHOCH(CH3)CH3 Propanal, 2-methyl- 0 1A' 1 230
CH3COCH2CH3 2-Butanone 0 1A' 1 101
CH3COCH2CH3 2-Butanone 0 1A 2 183
C2H3OC2H5 Ethene, ethoxy- 0 1A 1 229
C4H8O Furan, tetrahydro- 0 1A' 1 14
C4H8O Furan, tetrahydro- 0 1A 2 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 0 1A 1 224
CHOCH2CH2CH3 Butanal 0 1A' 1 231
C4H8O Cyclobutanol 0 1A' 1 271
C3H8O2 Propylene glycol 0 1A 1 226
C3H8O2 Methane, dimethoxy- 0 1A 1 157
C3H8O2 Methane, dimethoxy- 0 1A1 2 150
C3H8O2 1,3-Propanediol 0 1A 1 233
C3H8O2 1,3-Propanediol 0 1A 2 49
C3H8O2 Hydroperoxide, 1-methylethyl 0 1A 1 230
C4H10O Ethoxy ethane 0 1A1 1 234
C4H10O 1-Butanol 0 1A' 1 373
C4H10O 1-Butanol 0 1A 2 32
C4H10O+ 1-Butanol cation 1 1A' 1 18
C4H10O Ethanol, 1,1-dimethyl- 0 1A' 1 88
C4H10O Ethanol, 1,1-dimethyl- 0 1A 2 186
C4H10O 1-Propanol, 2-methyl- 0 1A 1 267
C4H10O Methyl propyl ether 0 1A' 1 526
C4H10O Methyl propyl ether 0 1A 2 4
C4H10O Propane, 2-methoxy- 0 1A' 1 224
C4H10O 2-Butanol, (.+/-.)- 0 1A 1 227
FNO3 Fluorine nitrate 0 1A' 1 254
BF4- tetrafluoroboron anion -1 1A1 1 246
CF4 Carbon tetrafluoride 0 1A1 1 259
F3NO Nitrogen trifluoride oxide 0 1A1 1 250
C2HF3 Trifluoroethylene 0 1A' 1 265
C2HF3+ Trifluoroethylene cation 1 2A" 1 71
CF3OH trifluoromethanol 0 1A' 1 352
CH3CF3 Ethane, 1,1,1-trifluoro- 0 1A1 1 255
CHF2CH2F Ethane, 1,1,2-trifluoro 0 1A 1 581
CHF2CH2F Ethane, 1,1,2-trifluoro 0 1A' 2 482
NH3BF3 Amminetrifluoroboron 0 1A1 1 469
CH2FCH2CH2F 1,3-difluoropropane 0 1A 1 480
CH2FCH2CH2F 1,3-difluoropropane 0 1A1 2 6
CH2FCH2CH2F 1,3-difluoropropane 0 1A 3 6
C4H9F 1-fluorobutane 0 1A 1 6
MgCO3 Magnesium Carbonate 0 1A1 1 451
SiF4 Silicon tetrafluoride 0 1A1 1 246
SiH3CCl3 (trichloromethyl)silane 0 1A1 1 459
Si(CH3)4 tetramethylsilane 0 1A1 1 234
PO4--- phosphate -3 1A1 1 235
F3PO Phosphoryl fluoride 0 1A1 1 247
PF3CH2 phosphorane, trifluoromethylene- 0 1A' 1 430
CF3PH2 phosphine, (trifluoromethyl)- 0 1A' 1 406
H3PO4 Phosphoric Acid 0 1A 1 294
SO4-- sulfate -2 1A1 1 237
SO2F2 Sulfuryl fluoride 0 1A1 1 323
SF4 Sulfur tetrafluoride 0 1A1 1 704
HSO4- bisulfate anion -1 1A' 1 353
HSO3F Fluorosulfonic acid 0 1A 1 232
C2H2N2S 1,3,4-Thiadiazole 0 1A1 1 6
H2SO4 Sulfuric acid 0 1A 1 284
C3H3NS Thiazole 0 1A' 1 550
C4H4S Thiophene 0 1A1 1 244
CH5N3S Hydrazinecarbothioamide 0 1A 1 214
CH3SO2NH2 methanesulfonamide 0 1A' 1 442
CH2CHSCHCH2 Divinyl sulfide 0 1A 1 216
CH2CHSCHCH2 Divinyl sulfide 0 1A 2 460
C4H6S Thiophene, 2,3-dihydro- 0 1A 1 225
C4H6S Thiophene, 2,5-dihydro- 0 1A1 1 264
C2H6O2S Dimethyl sulfone 0 1A1 1 603
CH3SSSCH3 dimethyl trisulfide 0 1A 1 262
C4H8S Thiophene, tetrahydro- 0 1A 1 519
C3H8S2 1,3-Propanedithiol 0 1A1 1 228
C(CH3)3SH 2-Propanethiol, 2-methyl- 0 1A' 1 499
C4H9SH 1-Butanethiol 0 1A' 1 499
C2H5SC2H5 Diethyl sulfide 0 1A1 1 227
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 0 1A 1 217
CH3CH(SH)CH2CH3 2-Butanethiol 0 1A 1 218
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 0 1A 1 208
ClONO2 Chlorine nitrate 0 1A' 1 282
ClO4- perchlorate anion -1 1A1 1 239
CF3Cl Methane, chlorotrifluoro- 0 1A1 1 685
ClFO3 Perchloryl fluoride 0 1A1 1 241
ClOF3 Chlorine trifluoride oxide 0 1A' 1 442
CF2Cl2 difluorodichloromethane 0 1A1 1 714
CFCl3 Trichloromonofluoromethane 0 1A1 1 249
SO2Cl2 Sulfuryl chloride 0 1A1 1 248
CCl4 Carbon tetrachloride 0 1A1 1 477
CCl4+ Carbon tetrachloride cation 1 2T1 1 17
CCl4+ Carbon tetrachloride cation 1 2B1 2 9
Cl3PO Phosphoryl chloride 0 1A1 1 238
SiCl4 Silane, tetrachloro- 0 1A1 1 245
SCl4 Sulfur tetrachloride 0 1A1 1 472
HClO4 perchloric acid 0 1A 1 384
CHClCCl2 Trichloroethylene 0 1A' 1 242
CH2ClCCCl 1,3-dichloropropyne 0 1A' 1 542
CHClCCHCl 1,3-dichloroallene 0 1A 1 10
CHCl2CCH 3,3-dichloropropyne 0 1A' 1 541
CHCl2CHO dichloroacetaldehyde 0 1A 1 266
CHCl2CHO dichloroacetaldehyde 0 1A 2 489
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 0 1A' 1 269
CH3CFCl2 1,1-Dichloro-1-fluoroethane 0 1A' 1 48
CH3CCl3 Ethane, 1,1,1-trichloro- 0 1A1 1 241
CH2ClCHCl2 1,1,2-trichloroethane 0 1A 1 236
CH2ClCHCl2 1,1,2-trichloroethane 0 1A' 2 3
NH3BCl3 Amminetrichloroboron 0 1A1 1 4
SiCl3CH3 methyltrichlorosilane 0 1A1 1 337
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 0 1A' 1 495
C3H5ClO Oxirane, (chloromethyl)- 0 1A 1 227
CH2ClCHClCH3 Propane, 1,2-dichloro- 0 1A 1 224
CH2ClCH2CH2Cl 1,3-dichloropropane 0 1A1 1 6
CH2ClCH2CH2Cl 1,3-dichloropropane 0 1A 2 6
CH3CCl2CH3 Propane, 2,2-dichloro- 0 1A1 1 516
SiCl2(CH3)2 dichlorodimethylsilane 0 1A1 1 12
CH2CHCHClCH3 1-Butene, 3-chloro- 0 1A 1 222
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A' 1 419
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A 2 439
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 0 1A 1 222
CH2CClCH2CH3 1-Butene, 2-chloro- 0 1A' 1 220
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 0 1A' 1 220
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 0 1A' 1 219
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 0 1A' 1 221
CHClCHCH2CH3 (E)-1-Chloro-1-butene 0 1A 1 219
CH3CHClCH2CH3 Butane, 2-chloro- 0 1A 1 228
CH2ClCH2CH2CH3 Butane, 1-chloro- 0 1A' 1 224
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 0 1A1 1 228
CaCO3 Calcium Carbonate 0 1A1 1 210
CaCO3 Calcium Carbonate 0 1A' 2 25
TiF4 Titanium tetrafluoride 0 1A1 1 412
TiCl4 Titanium tetrachloride 0 1A1 1 204
GeF4 Germanium tetrafluoride 0 1A1 1 575
GeCl4 Germanium Tetrachloride 0 1A1 1 276
SeF4 Selenium tetrafluoride 0 1A1 1 522
H2SeO4 Selenic acid 0 1A 1 331
C4H4Se selenophene 0 1A1 1 583
BrONO2 Bromine nitrate 0 1A' 1 417
CF3Br Bromotrifluoromethane 0 1A1 1 625
CBrClF2 Methane, bromochlorodifluoro- 0 1A' 1 264
CBrCl2F bromodichlorofluoromethane 0 1A' 1 517
CBrCl3 Methane, bromotrichloro- 0 1A1 1 268
CBr2F2 Methane, dibromodifluoro- 0 1A' 1 19
CBr2ClF dibromochlorofluoromethane 0 1A' 1 612
CBr2Cl2 dibromodichloromethane 0 1A1 1 532
CFBr3 fluorotribromomethane 0 1A1 1 426
CBr3Cl tribromochloromethane 0 1A1 1 520
CBr4 Carbon tetrabromide 0 1A1 1 526
SiBr4 Silicon tetrabromide 0 1A1 1 424
GeBr4 Germanium tetrabromide 0 1A1 1 423
CHBrCF2 1-Bromo-2,2-difluoroethylene 0 1A' 1 48
CH3CBr3 1,1,1-tribromoethane 0 1A1 1 319
CF3I trifluoroiodomethane 0 1A1 1 38
CCl3I trichloroiodomethane 0 1A1 1 177
CFClBrI fluorochlorobromoiodomethane 0 1A 1 140
CF2I2 difluorodiiodomethane 0 1A1 1 149
CCl2I2 dichlorodiiodomethane 0 1A1 1 146
CI4 tetraiodomethane 0 1A1 1 154
SiI4 silicon tetraiodide 0 1A1 1 149
XeF4 Xenon tetrafluoride 0 1A1G 1 156
C6H2 hexatriyne 0 1Σg 1 421
C6H4 Benzyne 0 1A1 1 248
C6H4 (Z)-Hexa-1,5-diyne-3-ene 0 1A1 1 232
C6H4 (E)-Hexa-1,5-diyne-3-ene 0 1Ag 1 225
C6H5- phenyl anion -1 1A1 1 349
C6H5 phenyl 0 2A1 1 188
C6H6 Prismane 0 1A1' 1 586
C6H6 Benzene 0 1A1g 1 469
C6H6+ Benzene cation 1 2E1G 1 18
C6H6+ Benzene cation 1 2B1g 3 6
C6H6 Benzvalene 0 1A1 1 476
C6H6 Hexa-1,5-diene-3-yne 0 1Ag 1 450
C6H6 2,4-Hexadiyne 0 1A1' 1 191
C6H6 2,4-Hexadiyne 0 1A1G 2 26
C6H6 Trimethylenecycopropane 0 1A' 1 391
C6H6 Dewar Benzene 0 1A1 1 543
C6H6 1,2,4,5-Hexatetraene 0 1Ag 1 532
C6H6 Fulvene 0 1A1 1 236
C6H7+ benzene, protonated 1 1A1 1 438
C6H8 1,3-Cyclohexadiene 0 1A 1 12
C6H8 1,4-Cyclohexadiene 0 1Ag 1 246
C6H8 Bicyclo[3.1.0]hex-2-ene 0 1A 1 217
C6H8 (E)-hexa-1,3,5-triene 0 1Ag 1 221
C6H8 Bicyclo[2.1.1]hex-2-ene 0 1A1 1 217
C6H8 3-Methylenecyclopentene 0 1A 1 216
C6H8 (Z)-hexa-1,3,5-triene 0 1A1 1 222
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 0 1Ag 1 251
C6H8 (Z)-hexa-2,3,4-triene 0 1A1 1 211
C6H8 (E)-hexa-2,3,4-triene 0 1A' 1 438
C6H10 cyclohexene 0 1A 1 222
C6H10 1,5-Hexadiene 0 1Ag 1 422
C6H10 1-Hexyne 0 1A' 1 219
C6H10 Cyclopentene, 1-methyl- 0 1A 1 218
C6H10 2-Hexyne 0 1A' 1 217
C6H10 1-Butyne, 3,3-dimethyl- 0 1A1 1 221
C6H10 3-Hexyne 0 1A1 1 466
C6H10 3-Hexyne 0 1A 2 7
C6H10 Cyclopentene, 3-methyl- 0 1A 1 220
C6H10 Cyclopentene, 4-methyl- 0 1A 1 218
C6H10 2,4-Hexadiene, (E,Z)- 0 1A' 1 215
C6H10 2,4-Hexadiene, (E,E)- 0 1Ag 1 216
C6H10 2,4-Hexadiene, (Z,Z)- 0 1A' 1 214
C6H10 1,4-Hexadiene, (Z)- 0 1A 1 215
C6H10 1,4-Hexadiene, (E)- 0 1A 1 217
C6H10 1,3-Hexadiene, (Z)- 0 1A' 1 217
C6H10 1,3-Hexadiene, (E)- 0 1A' 1 216
C6H10 Bicyclo[3.1.0]hexane 0 1A' 1 261
C6H12 Cyclopentane, methyl- 0 1A 1 214
C6H12 Cyclohexane 0 1A1g 1 232
C6H12 Cyclohexane 0 1A 2 238
C6H12 2,3-dimethylbut-1-ene 0 1A' 1 389
C6H12 2,3-dimethyl-but-2-ene 0 1A 1 9
C6H12 hex-1-ene 0 1A' 1 418
C6H12 (E)-3-methylpent-2-ene 0 1A 1 215
C6H12 3-methylenepentane 0 1A 1 97
C6H12 (Z)-3-methylpent-2-ene 0 1A 1 213
C6H12 cis-1,3-dimethylcyclobutane 0 1A1 1 58
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1Ag 1 63
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1A' 2 294
C6H12 (E)-2-Hexene 0 1A' 1 40
C6H12 (E)-2-Hexene 0 1A 2 225
C6H12 (E)-2-Hexene 0 1A' 3 10
C6H12 Ethylcyclobutane 0 1A 1 214
C6H12 (Z)-hex-3-ene 0 1A 1 364
C6H12 (Z)-hex-2-ene 0 1A 1 33
C6H12 (Z)-hex-2-ene 0 1A 2 276
C6H12 (E)-hex-3-ene 0 1AG 1 345
C6H12 cis-1,2-dimethylcyclobutane 0 1A' 1 58
C6H12 cis-1,2-dimethylcyclobutane 0 1A 2 27
C6H12 (1R,2R)-1,2-dimethylcyclobutane 0 1A 1 58
C4H6(CH3)2 1,1-dimethylcyclobutane 0 1A' 2 224
C6H14 Butane, 2,2-dimethyl- 0 1A' 1 226
C6H14 Butane, 2,3-dimethyl- 0 1Ag 1 260
C6H14 Pentane, 3-methyl- 0 1A' 1 223
C6H14 Pentane, 2-methyl- 0 1A 1 224
C6H14 Hexane 0 1Ag 1 221
C4N2 2-Butynedinitrile 0 1Σg 1 237
C4H2N2 Fumaronitrile 0 1Ag 1 418
C2H2N4 sym-tetrazine 0 1Ag 1 245
C3H3N3 1,3,5-Triazine 0 1A1' 1 207
CH3N5 5-Aminotetrazole 0 1A 1 217
C4H4N2 Succinonitrile 0 1Ag 1 235
C4H4N2 Succinonitrile 0 1A 2 4
C4H4N2 Pyridazine 0 1A1 1 238
C4H4N2 1,3-Diazine 0 1A1 1 231
C4H4N2 Pyrazine 0 1Ag 1 285
C2H4N4 1H-Tetrazole, 5-methyl- 0 1A' 1 223
C2H4N4 1H-Tetrazole, 1-methyl- 0 1A' 1 201
C2H4N4 2H-Tetrazole, 2-methyl- 0 1A 1 217
C5H5N Pyridine 0 1A1 1 247
C5H5N E-2,4-pentadienenitrile 0 1A' 1 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 0 1A' 1 233
B3N3H6 borazine 0 1A1' 1 244
C5H6N+ Pyridinium 1 1A1 1 436
C4H6N2 1H-Imidazole, 2-methyl- 0 1A' 1 216
C5H7N 1H-Pyrrole, 1-methyl- 0 1A 1 215
C5H7N Cyclobutanecarbonitrile 0 1A' 1 239
C5H7N (E)-3-Pentenenitrile 0 1A 1 222
C5H7N (Z)-2-Pentenenitrile 0 1A 1 218
C5H7N (E)-2-Pentenenitrile 0 1A' 1 218
C5H9N Pentanenitrile 0 1A' 1 220
C5H9N Propanenitrile, 2,2-dimethyl- 0 1A1 1 227
C5H9N 1,2,3,6-Tetrahydropyridine 0 1A 1 211
C5H9N Butanenitrile, 2-methyl- 0 1A 1 219
C5H11N Piperidine 0 1A' 1 193
C5H11N Piperidine 0 1A' 2 220
C5H11N Cyclopentanamine 0 1A' 1 218
C4H12N2 2-Methyl-1,2-propanediamine 0 1A' 1 217
C4H12N2 1,2-Butanediamine 0 1A 1 213
Li2CO3 Lithium Carbonate 0 1A1 1 17
C2O4-- oxalate anion -2 1Ag 1 84
C2O4-- oxalate anion -2 1A1 2 236
N2O4 Dinitrogen tetroxide 0 1Ag 1 493
C3H2O3 vinylene carbonate 0 1A1 1 599
C2H2O4 Oxalic Acid 0 1Ag 1 443
C2H3NO3 Oxamic acid 0 1A' 1 254
C2H3NO3 Oxamic acid 0 1A' 2 217
C4H4O2 2(5H)-Furanone 0 1A' 1 6
C4H4O2 2-Oxetanone, 4-methylene- 0 1A 1 216
C2H4CO3 Ethylene carbonate 0 1A1 1 398
C2H4CO3 Ethylene carbonate 0 1A 2 389
C2H4N2O2 Oxalamide 0 1Ag 1 252
C2H4O4 Formic acid dimer 0 1AG 1 365
C4H5NO Isoxazole, 5-methyl- 0 1A 1 216
C4H5NO 3-Methylisoxazole 0 1A 1 215
C2H5NO3 Nitric acid, ethyl ester 0 1A' 1 352
C5H6O 2H-Pyran 0 1A 1 484
C5H6O 2-methylfuran 0 1A 1 35
C5H6O 2-methylfuran 0 1A' 2 298
C5H6O Pentadienal 0 1A' 1 496
C5H6O 3-Methylfuran 0 1A' 1 307
C4H6O2 2-Propenoic acid, methyl ester 0 1A 1 213
C4H6O2 γ–Butyrolactone 0 1A 1 491
C4H6O2 Crotonic Acid 0 1A' 1 306
C4H6O2 2,3-Butanedione 0 1Ag 1 241
C4H6O2 2,3-Butanedione 0 1A 2 46
C4H6O2 2,3-Butanedione 0 1Ag 3 46
C3H6O3 1,3,5-Trioxane 0 1A1 1 579
C2H6N2O2 Dimethylnitroamine 0 1A 1 215
C2H6N2O2 (E)-Azodioxymethane 0 1Ag 1 232
C2H6N2O2 (E)-Azodioxymethane 0 1AG 2 28
C4H7NO Methacrylamide 0 1A 1 215
C4H7NO 2-Pyrrolidinone 0 1A 1 251
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 0 1A' 1 221
C4H7NO Ethoxyacetonitrile 0 1A' 1 328
HCONH2CN2H4 formamide aminomethanimine dimer 0 1A 1 161
NH2COOC2H5 Urethane 0 1A 1 221
CH3CH(NH2)COOH Alanine 0 1A 1 225
NH2CH2CH2COOH β–alanine 0 1A 1 227
CH3NHCH2COOH Sarcosine 0 1A 1 229
CH3CH(CH3)ONO Isopropyl nitrite 0 1A 1 216
C3H7ONO Propyl nitrite 0 1A' 1 244
C3H7ONO Propyl nitrite 0 1A 2 291
C5H8O 2H-Pyran, 3,4-dihydro- 0 1A 1 220
C5H8O Cyclopentanone 0 1A 1 407
C5H8O Methyl cyclopropyl ketone 0 1A' 1 389
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 1 223
C4H8O2 Ethyl acetate 0 1A' 1 532
C4H8O2 Ethyl acetate 0 1A' 2 6
C4H8O2 1,3-Dioxolane, 2-methyl- 0 1A 1 216
C4H8O2 1,3-Dioxane 0 1A' 1 246
N(CH3)2CONH2 Urea, N,N-dimethyl- 0 1A 1 217
NH2CONHC2H5 Urea, ethyl- 0 1A 1 217
C4H8O2 Ethene, 1,1-dimethoxy- 0 1A1 1 220
C4H8O2 Butanoic acid 0 1A 1 409
C3H8O3 1,2,3-Propanetriol 0 1A 1 216
C4H9NO Butanamide 0 1A 1 215
C4H9NO Propanamide, 2-methyl- 0 1A 1 216
C5H10O 2-methylbutyraldehyde 0 1A 1 412
C5H10O 3-Pentanone 0 1A1 1 543
C5H10O Cyclopentanol 0 1A 1 217
C5H10O 2-Pentanone 0 1A' 1 82
C5H10O 2-Pentanone 0 1A 2 123
C5H10O Pentanal 0 1A' 1 228
C5H10O 2H-Pyran, tetrahydro- 0 1A' 1 223
C5H10O 2-Butanone, 3-methyl- 0 1A 1 211
C5H10O Oxetane, 3,3-dimethyl- 0 1A' 1 217
C4H10O2 1,3-Butanediol 0 1A 1 220
C4H10O2 1,4-Butanediol 0 1Ag 1 225
C4H10O2 Ethane, 1,2-dimethoxy- 0 1Ag 1 214
C4H10O2 1,1-Dimethoxyethane 0 1A' 1 218
C4H11NO Diethylhydroxylamine 0 1A' 1 218
C5H12O 1-Pentanol 0 1A' 1 218
C5H12O 1-Butanol, 3-methyl- 0 1A' 1 219
C5H12O 1-Butanol, 2-methyl- 0 1A 1 218
C5H12O 3-Pentanol 0 1A 1 226
C5H12O 2-Butanol, 3-methyl- 0 1A 1 213
C5H12O Butane, 1-methoxy- 0 1A' 1 215
C5H12O Propane, 1-ethoxy- 0 1A' 1 225
C5H12O Propane, 2-methoxy-2-methyl- 0 1A' 1 217
C5H12O 2-Pentanol 0 1A 1 210
C4F2 difluorobutadiyne 0 1ΣG 1 532
CF3CN Acetonitrile, trifluoro- 0 1A1 1 237
CF3CN+ Acetonitrile, trifluoro- cation 1 2A' 1 54
B2F4 Diboron tetrafluoride 0 1AG 1 165
B2F4 Diboron tetrafluoride 0 1A1 2 98
B2F4 Diboron tetrafluoride 0 1A 3 47
C2F4 Tetrafluoroethylene 0 1Ag 1 243
C2F4+ Tetrafluoroethylene cation 1 2B3u 1 54
CF3OF Trifluoromethylhypofluorite 0 1A' 1 430
CF3CHO trifluoroacetaldehyde 0 1A' 1 271
CHF2CHF2 1,1,2,2-tetrafluoroethane 0 1AG 1 343
CHF2CHF2 1,1,2,2-tetrafluoroethane 0 1A 2 6
CF3CH2F 1,1,1,2-tetrafluoroethane 0 1A' 1 243
CF3COOH trifluoroacetic acid 0 1A' 1 331
Na2CO3 Sodium Carbonate 0 1A1 1 341
SiF5- silicon pentafluoride anion -1 1A1' 1 746
PF5 Phosphorus pentafluoride 0 1A1' 1 579
N3P3 1,3,5,2,4,6-Triazatriphosphorine 0 1A1' 1 598
MgSO4 Magnesium Sulfate 0 1A1 1 459
SF5 Sulfur pentafluoride 0 2A1 1 379
SF5 Sulfur pentafluoride 0 2A' 2 24
SF5+ pentafluoro sulfur cation 1 1A1' 1 454
C3H4O2S 2H-Thiete-1,1-dioxide 0 1A' 1 208
C2H4N2S2 Ethanedithioamide 0 1AG 1 449
C2H4N2S2 Ethanedithioamide 0 1A 2 7
C3H4S3 1,3-Dithiolane-2-thione 0 1A 1 207
C4H5NS 4-Methylthiazole 0 1A 1 206
C5H6S Thiophene, 2-methyl- 0 1A' 1 207
C5H6S Thiophene, 3-methyl- 0 1A' 1 212
C4H6OS Dihydro-3-(2H)-thiophenone 0 1A 1 210
C4H6OS Dihydro-2-(3H)-thiophenone 0 1A 1 209
C4H6OS Vinyl sulfoxide 0 1A' 1 238
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 1 211
C2H6O3S Sulfurous acid, dimethyl ester 0 1A' 1 212
C3H6S3 1,3,5-Trithiane 0 1A1 1 442
C3H6S3 Carbonotrithioic acid, dimethyl ester 0 1A1 1 209
C4H8OS s-Ethyl thioacetate 0 1A 1 207
C3H8O2S (Methylsulfonyl)ethane 0 1A 1 210
C5H10S 2H-Thiopyran, tetrahydro- 0 1A' 1 235
C5H10S Cyclopentanethiol 0 1A 1 209
C5H10S Thiophene, tetrahydro-2-methyl- 0 1A 1 209
C5H10S Thiophene, tetrahydro-3-methyl- 0 1A 1 207
C5H10S 3-Ethylthio-1-propene 0 1A' 1 207
C4H10OS Diethyl sulfoxide 0 1A 1 202
C4H10S2 1,4-Butanedithiol 0 1Ag 1 209
C5H12S 1-Pentanethiol 0 1A' 1 205
C5H12S 1-Butanethiol, 3-methyl- 0 1A' 1 207
C5H12S Butane, 1-(methylthio)- 0 1A' 1 206
C5H12S 1-Propanethiol, 2,2-dimethyl- 0 1A' 1 154
C5H12S 2-Butanethiol, 2-methyl- 0 1A 1 5
C5H12S 1-Butanethiol, 2-methyl- 0 1A 1 204
C5H12S 2-Butanethiol, 3-methyl- 0 1A 1 205
C5H12S Ethyl propyl sulfide 0 1A' 1 206
C5H12S Propane, 2-(ethylthio)- 0 1A' 1 206
C5H12S Propane, 2-methyl-2-(methylthio)- 0 1A' 1 208
C2ClF3 Ethene, chlorotrifluoro- 0 1A' 1 511
ClCOClCO Oxalyl chloride 0 1AG 1 450
ClF5 chlorinepentafluoride 0 1A1 1 242
ClF5 chlorinepentafluoride 0 1A1' 2 27
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
C2FCl3 fluorotrichloroethene 0 1A' 1 4
B2Cl4 Diboron tetrachloride 0 1A1 1 436
B2Cl4 Diboron tetrachloride 0 1A 2 28
C2Cl4 Tetrachloroethylene 0 1Ag 1 232
PCl5 Phosphorus pentachloride 0 1A1' 1 232
CCl3CHO trichloroacetaldehyde 0 1A' 1 267
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 0 1AG 1 437
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 0 1A 2 3
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 0 1A' 1 267
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 0 1A 1 434
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 0 1A 2 3
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 0 1A 3 3
CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- 0 1AG 1 545
CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- 0 1A 2 3
CH2ClCCl3 1,1,1,2-tetrachloroethane 0 1A' 1 450
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' 1 416
C3H5ClO2 Carbonochloridic acid, ethyl ester 0 1A 1 206
C3H5Cl3 Propane, 1,2,3-trichloro- 0 1A' 1 202
C4H8Cl2 1,4-Dichlorobutane 0 1Ag 1 215
C4H8Cl2 Butane, 1,2-dichloro- 0 1A 1 207
C4H8Cl2 Butane, 1,3-dichloro- 0 1A 1 210
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 0 1A 1 11
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 0 1Ag 1 208
C4H9ClO 1-Chloro-2-ethoxyethane 0 1A' 1 206
C5H11Cl Pentane, 1-chloro- 0 1A' 1 216
SOF4 Sulfur tetrafluoride oxide 0 1A1 1 473
AsF5 Arsenic pentafluoride 0 1A1' 1 258
BrF5 bromine pentafluoride 0 1A1 1 231
C2Br4 tetrabromoethene 0 1AG 1 532
CH2BrCBr3 1,1,1,2-tetrabromo ethane 0 1A' 1 514
IF5 pentafluoroiodine 0 1A1 1 181
C6H5CH2 benzyl radical 0 2B1 1 240
C7H7 cycloheptatrienyl radical 0 2A2 1 313
C7H7 cycloheptatrienyl radical 0 2A" 2 27
C7H7+ cycloheptatrienyl cation 1 1A1' 1 472
C6H5CH3 toluene 0 1A' 1 206
C7H8 Norbornadiene 0 1A1 1 242
C7H8 Quadricyclane 0 1A1 1 8
C7H8 cycloheptatriene 0 1A' 1 6
C7H10 Norbornene 0 1A' 1 395
CH(C2H3)3 trivinyl methane 0 1A1 1 4
C7H12 Norbornane 0 1A1 1 256
C7H14 cycloheptane 0 1A 1 327
C7H16 heptane 0 1A1 1 230
C7H16 3-methylhexane 0 1A 1 173
C7H16 2-methylhexane 0 1A 1 224
CH(CN)3 tricyanomethane 0 1A1 1 520
HN=C=C(CN)2 Dicyanoketenimine 0 1A' 1 477
C6H7N 2-Methylpyridine 0 1A' 1 54
C6H5NH2 aniline 0 1A' 1 201
C6H13N cyclohexanamine 0 1A 1 217
C6H13N 2-Methylpiperidine 0 1A 1 75
C6H15N triethylamine 0 1A 1 279
N2O5 Dinitrogen pentoxide 0 1A' 1 74
N2O5 Dinitrogen pentoxide 0 1A 2 73
C4H2O3 Maleic Anhydride 0 1A1 1 208
C5H4O2 4-Cyclopentene-1,3-dione 0 1A1 1 244
C5H4O2 furfural 0 1A' 1 476
C5H4O2 furfural 0 1A' 2 482
C6H5O phenoxy radical 0 2B1 1 103
C5H5NO 3-Pyridinol 0 1A' 1 96
C5H5NO 2-Pyridinol 0 1A' 1 96
C5H5NO 4-Pyridinol 0 1A' 1 96
C5H5NO 3(2H)-Pyridinone 0 1A' 1 96
C5H5NO 3(6H)-Pyridinone 0 1A' 1 96
C5H5NO 3(4H)-Pyridinone 0 1A' 1 96
C5H5NO 2(5H)-Pyridinone 0 1A' 1 94
C5H5NO 2(3H)-Pyridinone 0 1A 1 96
C5H5NO 4(3H)-Pryidinone 0 1A' 1 96
C5H5NO 4(1H)-Pryidinone 0 1A' 1 95
C5H5NO 2(1H)-Pyridinone 0 1A' 1 98
C6H5OH phenol 0 1A' 1 219
C6H6O 2,5-Cyclohexadienone 0 1A1 1 403
C6H6O 2,4-Cyclohexadienone 0 1A 1 68
HO2CCHNH2CH2OH Serine 0 1A 1 347
C5H8O2 Acetylacetone 0 1A 1 347
C6H10O cyclohexanone 0 1A' 1 230
C6H12O hexanal 0 1A' 1 11
C6H12O Oxepane 0 1A 1 458
C3H7OC3H7 di-n-propyl ether 0 1A1 1 276
C3H7OC3H7 di-n-propyl ether 0 1A 2 282
F2CCCF2 tetrafluoroallene 0 1A1 1 501
CF3COO- trifluoro acetate anion -1 1A' 1 453
CF3COF trifluoroacetyl fluoride 0 1A' 1 406
CF3CHF2 pentafluoroethane 0 1A' 1 459
C6H5F Fluorobenzene 0 1A1 1 233
PF6- Hexafluorophosphate ion -1 1A1G 1 477
PF6 Hexafluorophosphate neutral 0 2B2 1 468
SF6 Sulfur Hexafluoride 0 1A1G 1 642
C6H5SH Benzenethiol 0 1A' 1 6
CF3COCl trifluoroacetyl chloride 0 1A' 1 44
SF5Cl sulfur chloropentafluoride 0 1A1 1 464
CF3CHFCl 1,1,1,2-tetrafluorochloroethane 0 1A 1 48
CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 0 1A' 1 48
CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- 0 1A' 1 7
CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- 0 1A 2 3
CCl3CHCl2 pentachloroethane 0 1A' 1 4
C6H5Cl chlorobenzene 0 1A1 1 243
SeF6 Selenium hexafluoride 0 1A1G 1 387
C6H5Br bromobenzene 0 1A1 1 209
C8H6 Calicene 0 1A1 1 366
C8H6 Pentalene 0 1Ag 1 284
C6H5CCH phenylacetylene 0 1A1 1 225
C8H6 benzocyclobutadiene 0 1A1 1 287
C6H5CHCH2 Styrene 0 1A' 1 226
C8H8 cubane 0 1A1G 1 454
C8H8 cyclooctatetraene 0 1A1 1 218
C6H5CH2CH3 Ethylbenzene 0 1A' 1 233
CH3C6H4CH3 paraxylene 0 1Ag 1 25
CH3C6H4CH3 meta-xylene 0 1A' 1 50
C8H14 Bicyclo[2.2.2]octane 0 1A1' 1 350
C8H14 Bicyclo[2.2.2]octane 0 1A1 2 223
C8H16 cyclooctane 0 1A' 1 251
C8H18 Octane 0 1AG 1 178
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 1 341
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 2 26
C6H5CN phenyl cyanide 0 1A1 1 224
C6H12N2 Triethylenediamine 0 1A1' 1 237
C6H12N2 Triethylenediamine 0 1A1 2 238
C4O4-- squarate dianion -2 1A1 1 6
C6H4O2 parabenzoquinone 0 1Ag 1 242
C4H4N2O2 Uracil 0 1A' 1 41
C6H5NO nitrosobenzene 0 1A' 1 473
C6H5CHO benzaldehyde 0 1A' 1 540
C6H5OCH3 Anisole 0 1A' 1 228
C5H9NO2 Proline 0 1A 1 359
C6H12O2 Hexanoic acid 0 1A1 1 236
C6H12O2 Methyl pivalate 0 1A 1 214
C4F4 tetrafluorcyclobutadiene 0 1A1G 1 268
C4F4 tetrafluorcyclobutadiene 0 1AG 2 338
C2F6 hexafluoroethane 0 1A1g 1 265
C6H4F2 orthodifluorobenzene 0 1A1 1 236
C6H4F2 metadifluorobenzene 0 1A1 1 9
C6H4F2 1,4-difluorobenzene 0 1Ag 1 446
S4N4 Tetrasulfur tetranitride 0 1A1 1 478
S8 Octasulfur 0 1A1 1 224
CF3CF2Cl pentafluorochloroethane 0 1A' 1 269
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 0 1Ag 1 267
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 0 1A 2 4
CF3CFCl2 1,1-Dichlorotetrafluoroethane 0 1A' 1 47
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 0 1A 1 201
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 0 1A' 2 9
CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane 0 1A1 1 6
C2Cl6 hexachloroethane 0 1A1g 1 468
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 0 1AG 1 460
C6H4Cl2 1,2-dichlorobenzene 0 1A1 1 368
C6H4Cl2 1,4-dichlorobenzene 0 1AG 1 485
C6H4Cl2 1,3-dichlorobenzene 0 1A1 1 357
C9H8 Indene 0 1A' 1 279
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 0 1A1 1 306
C9H12 n-propyl benzene 0 1A' 1 265
C9H20 Nonane 0 1A1 1 370
C(CN)4 tetracyanomethane 0 1A1 1 379
C5H4N4 purine 0 1A 1 257
C8H7N Indole 0 1A' 1 196
C3H3N3O3 cyanuric acid 0 1A1' 1 374
C6H5NO2 Nitrobenzene 0 1A1 1 171
C6H5COOH benzoic acid 0 1A' 1 243
CH3COC6H5 acetophenone 0 1A 1 289
CH3COC6H5 acetophenone 0 1A' 2 44
C8H18O 1-Octanol 0 1A' 1 420
C3F6 hexafluoropropene 0 1A' 1 536
C6H3F3 Benzene trifluoride 123 0 1A1 1 318
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 0 1A1' 1 291
C10H8 naphthalene 0 1Ag 1 419
C10H8 Azulene 0 1A1 1 395
C10H8 Azulene 0 1A' 2 26
C10H10 bullvalene 0 1Σ 1 433
C10H16 adamantane 0 1A1 1 224
C10H22 Decane 0 1AG 1 337
C6N4- tetracyanoethylene anion -1 2B2G 1 47
C6N4 Tetracyanoethylene 0 1AG 1 287
C4F6 perfluorobutadiene 0 1Ag 1 305
C4F6 perfluorobutadiene 0 1A 2 299
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 0 1A' 1 260
C3F8 perfluoropropane 0 1A1 1 223
C3F8 perfluoropropane 0 1A 2 1
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 50
Fe(C5H5)2 ferrocene 0 1A1g 2 4
B12H12-- Dodecahydrododecaborate(2-) -2 1AG 1 461
C12H8 Acenaphthylene 0 1A1 1 35
C12H8 biphenylene 0 1Ag 1 426
C12H10 biphenyl 0 1A 1 194
C12H10 Heptalene 0 1A 1 273
C6H12O6 Inositol 0 1A1G 1 309
C6F6 hexafluorobenzene 0 1A1G 1 192
S2F10 disulphur decafluoride 0 1A1 1 412
C13H10 Fluorene 0 1A1 1 370
C14H10 Phenanthrene 0 1A1 1 34
C14H10 Anthracene 0 1Ag 1 173
C14H14 Bibenzyl 0 1A 1 369
C12H10N2 azobenzene 0 1AG 1 317
C6H5COC6H5 benzophenone 0 1A1 1 11
C6H5COC6H5 benzophenone 0 1A 2 366
C16H10 Pyrene 0 1Ag 1 267
C18H12 Tetracene 0 1AG 1 6
C19H16 Triphenylmethane 0 1A 1 355
C24H12 Coronene 0 1A1G 1 289
C60 Buckminsterfullerene 0 1AG 1 213