National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIII Vibrations
XIVReaction data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.1.a.

Calculations completed by molecule.

Click on an entry for a table of calculations done for a given molecule.
molecule name charge state conformation calulations
H- Hydrogen atom anion -1 2S 1 636
H Hydrogen atom 0 1S 1 784
H+ Hydrogen atom cation 1 1 418
D- Deuterium atom anion -1 2S 1 18
D Deuterium atom 0 1S 1 272
D+ Deuterium atom cation 1 1 18
H2- hydrogen diatomic anion -1 2Σu+ 1 632
H2 Hydrogen diatomic 0 1Σg 1 959
H2+ Hydrogen cation 1 2Σg+ 1 551
D2 Deuterium diatomic 0 1Σg 1 332
HD Deuterium hydride 0 1Σg 1 307
H3+ hydrogen trimer cation 1 1A1' 1 242
He- Helium atom anion -1 2S 1 245
He Helium atom 0 1S 1 696
He+ Helium atom cation 1 2S 1 258
HeH Helium hydride 0 2Σ 1 49
HeH+ Helium hydride cation 1 1Σ 1 273
He2+ helium dimer cation 1 2Σu 1 280
Li- Lithium atom anion -1 1S 1 596
Li Lithium atom 0 2S 1 909
Li+ Lithium atom cation 1 1S 1 513
LiH- lithium hydride anion -1 2Σ 1 307
LiH Lithium Hydride 0 1Σ 1 905
LiH+ lithium hydride cation 1 2Σ 1 573
Be- Beryllium atom anion -1 2P 1 264
Be Beryllium atom 0 1S 1 866
Be+ Beryllium atom cation 1 2S 1 796
BeH- berylium monohydride anion -1 1Σ 1 285
BeH beryllium monohydride 0 2Σ 1 607
BeH+ beryllium monohydride cation 1 1Σ 1 299
BeH2 beryllium dihydride 0 1Σg 1 451
BeH2+ Beryllium dihydride cation 1 2Σ 1 430
BeH2+ Beryllium dihydride cation 1 2Σu 2 415
B- Boron atom anion -1 3P 1 265
B- Boron atom anion -1 1D 1 21
B Boron atom 0 2P 1 954
B Boron atom 0 4P 1 798
B+ Boron atom cation 1 1S 1 809
BH- boron monohydride anion -1 2Π 1 287
BH- boron monohydride anion -1 4Σ 1 419
BH Boron monohydride 0 1Σ 1 591
BH Boron monohydride 0 3Π 1 511
BH+ boron monohydride cation 1 2Σ 1 292
BH2- boron dihydride anion -1 3B1 1 417
BH2- boron dihydride anion -1 1A1 1 378
BH2 boron dihydride 0 2A1 1 353
BH2+ Boron dihydride cation 1 1Σg 1 369
BH3- boron trihydride anion -1 2A2" 1 257
BH3- boron trihydride anion -1 2A1 2 33
BH3 boron trihydride 0 1A1' 1 493
BH3 boron trihydride 0 3 1
BH3+ boron trihydride cation 1 2E' 1 283
BH3+ boron trihydride cation 1 2B2 2 425
BH3+ boron trihydride cation 1 3 15
BH4- borohydride anion -1 1A1 1 236
BH4 borohydride 0 2B2 1 516
BH4 borohydride 0 2B2 2 15
C- Carbon atom anion -1 4S 1 274
C- Carbon atom anion -1 2D 1 478
C Carbon atom 0 3P 1 960
C Carbon atom 0 1D 1 744
C+ Carbon atom cation 1 2P 1 794
CH- methylidyne anion -1 3Σ 1 288
CH Methylidyne 0 2Π1/2 1 348
CH Methylidyne 0 2Π3/2 1 1
CH Methylidyne 0 4Σ- 1 257
CH Methylidyne 0 2Δ 1 1
CH+ Methylidyne cation 1 1Σ 1 286
CH2- methylene anion -1 2B1 1 273
CH2 Methylene 0 3B1 1 608
CH2 Methylene 0 3ΣG 2 488
CH2 Methylene 0 1A1 1 477
CH2+ methylene cation 1 2A1 1 539
CH2+ methylene cation 1 2Π 2 495
CH3- methyl anion -1 1A1 1 599
CH3 Methyl radical 0 2A1 1 609
CH3+ methyl cation 1 1A1' 1 529
CH4- Methane anion -1 2A1 1 474
CH4- Methane anion -1 2A1 2 355
CH4 Methane 0 1A1 1 1042
CH4+ Methane cation 1 2B1 1 298
CH4+ Methane cation 1 2T2 2 242
CH4+ Methane cation 1 2B2 3 252
CD4 methane-d4 0 1A1 1 361
CH3D methane-d 0 1A1 1 361
CH2D2 methane-d2 0 1A1 1 361
CHD3 methane-d3 0 1A1 1 361
N- Nitrogen atom anion -1 3S 1 305
N Nitrogen atom 0 4S 1 793
N Nitrogen atom 0 2D 1 535
N+ Nitrogen atom cation 1 3P 1 813
NH- Imidogen anion -1 2Π 1 291
NH Imidogen 0 3Σ- 1 356
NH Imidogen 0 1Δ+ 1 272
NH Imidogen 0 1Σ+ 1 17
NH+ imidogen cation 1 2Π 1 302
NH2- amino anion -1 1A1 1 297
NH2 Amino radical 0 2B1 1 345
NH2+ Amino cation 1 3B1 1 282
NH2+ Amino cation 1 1A1 1 279
ND2 Amidogen-d2 0 2B1 1 358
NH3- Ammonia anion -1 2A1 1 511
NH3 Ammonia 0 1A1 1 1054
NH3+ ammonia cation 1 2A2" 1 503
ND3 Ammonia-d3 0 1A1 1 332
NH4+ ammonium cation 1 1A1 1 524
O- Oxygen atom anion -1 2P 1 305
O Oxygen atom 0 3S 1 959
O+ Oxygen atom cation 1 4S 1 816
OH- hydroxide anion -1 1Σ 1 618
OH Hydroxyl radical 0 2Π 1 954
OH+ hydoxyl cation 1 3Σ 1 296
OH+ hydoxyl cation 1 3Π 1 27
OH+ hydoxyl cation 1 1Σ 1 276
DO Hydroxyl-d 0 2Π 1 353
H2O- water anion -1 2A1 1 241
H2O- water anion -1 2A' 2 52
H2O Water 0 1A1 1 1034
H2O+ water cation 1 2B1 1 287
D2O Deuterium oxide 0 1A1 1 360
HDO Water-d1 0 1A1 1 472
H3O+ hydronium cation 1 1A1 1 533
F- Fluorine atom anion -1 1S 1 655
F Fluorine atom 0 2P 1 1029
F+ Fluorine atom cation 1 3S 1 927
F+ Fluorine atom cation 1 1D 1 536
HF- hydrogen fluoride anion -1 2Σ 1 290
HF Hydrogen fluoride 0 1Σ 1 943
HF+ hydrogen fluoride cation 1 2Π 1 304
DF Hydrofluoric acid-d 0 1Σ 1 378
H2F+ dihydrogen fluoride cation 1 1A1 1 233
Ne- Neon atom anion -1 2S 1 288
Ne Neon atom 0 1S 1 888
Ne+ Neon atom cation 1 2P 1 767
NeH neon hydrogen 0 2Σ 1 432
NeH+ neon hydrogen cation 1 1Σ 1 280
Na- Sodium atom anion -1 1S 1 300
Na Sodium atom 0 2S 1 890
Na+ Sodium atom cation 1 1S 1 472
NaH- sodium hydride anion -1 2Σ 1 261
NaH sodium hydride 0 1Σ 1 473
NaH+ sodium hydride cation 1 2Σ 1 481
Mg- Magnesium atom anion -1 2P 1 304
Mg Magnesium atom 0 1S 1 864
Mg+ Magnesium atom cation 1 2S 1 793
MgH- magnesium monohydride anion -1 1Σ 1 278
MgH magnesium monohydride 0 2Σ 1 303
MgH+ magnesium monohydride cation 1 1Σ 1 284
MgH2 magnesium dihydride 0 1Σg 1 582
Al- Aluminum atom anion -1 3P 1 301
Al- Aluminum atom anion -1 1D 1 45
Al Aluminum atom 0 2P 1 1013
Al+ Aluminum atom cation 1 1S 1 881
AlH- aluminum monohydride anion -1 2Π 1 277
AlH aluminum monohydride 0 1Σ 1 340
AlH+ aluminum monohydride cation 1 2Σ 1 288
AlH2- aluminum dihydride anion -1 1A1 1 294
AlH2 aluminum dihydride 0 2A1 1 321
AlH2+ aluminum dihydride cation 1 1Σg 1 302
AlH3- aluminum trihydride anion -1 2A2" 1 293
AlH3- aluminum trihydride anion -1 2 19
AlH3 aluminum trihydride 0 1A1' 1 582
AlH3+ aluminum trihydride cation 1 2E 1 298
AlH3+ aluminum trihydride cation 1 2A1 2 277
AlH4- Aluminum tetrahydride anion -1 1A1 1 227
Si- Silicon atom anion -1 4S 1 305
Si Silicon atom 0 3P 1 1012
Si Silicon atom 0 1S 1 790
Si+ Silicon atom cation 1 2P 1 781
SiH- silicon monohydride anion -1 3Σ 1 422
SiH Silylidyne 0 2Π 1 572
SiH+ silicon monohydride cation 1 1Σ 1 515
SiH2- silicon dihydride anion -1 2B1 1 293
SiH2 silicon dihydride 0 1A1 1 531
SiH2 silicon dihydride 0 3B1 1 521
SiH2+ silicon dihydride cation 1 2A1 1 305
SiH3- Silyl anion -1 1A1 1 297
SiH3 Silyl radical 0 2A1 1 690
SiH3+ Silyl cation 1 1A1' 1 316
SiH4 Silane 0 1A1 1 669
SiH4+ Silane cation 1 2B1 1 301
P- Phosphorus atom anion -1 3P 1 304
P Phosphorus atom 0 4S 1 994
P+ Phosphorus atom cation 1 3P 1 303
PH- phosphorus monohydride anion -1 2Π 1 272
PH phosphorus monohydride 0 3Σ- 1 329
PH phosphorus monohydride 0 1Δ 1 274
PH phosphorus monohydride 0 1Σ+ 1 53
PH+ phosphorus monohydride cation 1 2Π 1 283
PH2- Phosphino anion -1 1A1 1 298
PH2 Phosphino radical 0 2B1 1 329
PH2+ Phosphino cation 1 1A1 1 307
PH3 Phosphine 0 1A1 1 416
PH3+ Phosphine cation 1 2A1 1 309
PH4+ phosphonium cation 1 1A1 1 276
S- Sulfur atom anion -1 2P 1 611
S Sulfur atom 0 3P 1 1188
S+ Sulfur atom cation 1 4S 1 535
DS Mercapto-d 0 2Π 1 352
HS- mercapto anion -1 1Σ 1 274
HS Mercapto radical 0 2Π 1 765
HS+ sulfur monohydride cation 1 3Σ 1 288
HS+ sulfur monohydride cation 1 1Π 1 28
H2S- Hydrogen sulfide anion -1 2B2 1 225
H2S- Hydrogen sulfide anion -1 2A' 2 427
H2S Hydrogen sulfide 0 1A1 1 795
H2S+ Hydrogen sulfide cation 1 2B1 1 312
D2S Hydrogen sulfide-d2 0 1A1 1 323
H3S+ Sulfonium cation 1 1A1 1 261
Cl- Chlorine atom anion -1 1S 1 656
Cl- Chlorine atom anion -1 1 16
Cl Chlorine atom 0 2P 1 1157
Cl+ Chlorine atom cation 1 3P 1 929
Cl+ Chlorine atom cation 1 1D 1 535
HCl- hydrogen chloride anion -1 2Σ 1 273
HCl Hydrogen chloride 0 1Σ 1 1047
HCl+ hydrogen chloride cation 1 2Π 1 295
DCl Hydrochloric acid-d 0 1Σ 1 310
H2Cl+ dihydrogen monochloride cation 1 1A1 1 294
Ar- Argon atom anion -1 2S 1 288
Ar Argon atom 0 1S 1 774
Ar+ Argon atom cation 1 2P 1 298
ArH+ Argon hydride cation 1 1Σ 1 288
H2Ar H2 Ar dimer 0 1Σ 1 473
K- Potassium atom anion -1 1S 1 197
K Potassium atom 0 2S 1 317
K+ Potassium atom cation 1 1S 1 191
KH Potassium hydride 0 1Σ 1 166
KH+ Potassium hydrogen cation 1 2Σ 1 265
Ca- Calcium atom anion -1 2D 1 199
Ca Calcium atom 0 1S 1 289
Ca+ Calcium atom cation 1 2S 1 202
CaH Calcium monohydride 0 2Σ 1 381
CaH+ Calcium monohydride cation 1 2Σ 1 311
CaH2 Calcium Hydride 0 1Σg 1 194
CaH2 Calcium Hydride 0 1A1 2 44
Sc Scandium atom 0 2D 1 458
Sc Scandium atom 0 4F 1 16
Sc+ Scandium cation 1 3D 1 453
ScH Scandium monohydride 0 1Σ 1 429
ScH+ Scandium monohydride cation 1 2Σ 1 465
ScH3 Scandium trihydride 0 1A1' 1 436
ScH3 Scandium trihydride 0 1A1 2 450
Ti- Titanium atom anion -1 4F 1 19
Ti Titanium atom 0 3F 1 245
Ti+ Titanium atom cation 1 2D 1 19
TiH Titanium monohydride 0 4Φ 1 449
V Vanadium atom 0 4F 1 460
V+ Vanadium atom cation 1 5D 1 563
Cr Chromium atom 0 7S 1 1
Mn Manganese atom 0 6S 1 1
Fe Iron atom 0 5D 1 32
Co Cobalt atom 0 4F 1 1
Ni Nickel atom 0 3F 1 1
Cu- Copper atom anion -1 1S 1 200
Cu Copper atom 0 2S 1 293
Cu+ Copper atom cation 1 1S 1 203
CuH Copper monohydride 0 1Σ 1 254
Zn- Zinc atom anion -1 2P 1 28
Zn Zinc atom 0 1S 1 288
Zn+ Zinc atom cation 1 2S 1 28
ZnH Zinc monohydride 0 2Σ 1 222
ZnH2 Zinc hydride 0 1Σg 1 165
ZnH2 Zinc hydride 0 1A1 2 46
Ga- Gallium atom anion -1 3P 1 410
Ga Gallium atom 0 2P 1 410
Ga+ Gallium atom cation 1 1S 1 349
GaH Gallium monohydride 0 1Σ 1 349
GaH+ Gallium monohydride cation 1 2Σ 1 520
GaH3 Gallium trihydride 0 1A1' 1 360
Ge- Germanium anion -1 4S 1 407
Ge Germanium atom 0 3P 1 285
Ge+ Germanium cation 1 2P 1 412
GeH germylidene 0 2Π 1 509
GeH+ Germaniun monohyrdide cation 1 1Σ 1 492
GeH2- germylene anion -1 2B1 1 413
GeH2 germylene 0 1A1 1 273
GeH3 Germyl radical 0 2A1 1 351
GeH3+ germyl cation 1 1A1' 1 406
GeH4 Germane 0 1A1 1 256
As- Arsenic anion -1 3P 1 394
As Arsenic atomic 0 4S 1 219
As+ Arsenic cation 1 3P 1 447
AsH Arsenic monohydride 0 3Σ 1 296
AsH Arsenic monohydride 0 1Σ 1 354
AsH+ Arsenic monohydride cation 1 2Π 1 411
AsH2 Arsenic dihydride 0 2A1 1 312
AsH2+ Arsenic dihydride cation 1 1A1 1 361
AsH3 Arsine 0 1A1 1 428
AsH3+ Arsine cation 1 2A1 1 221
Se- Selenium atom anion -1 2P 1 298
Se Selenium atom 0 3P 1 314
Se+ Selenium atom cation 1 4S 1 297
HSe- selenium monohydride anion -1 1Σ 1 255
HSe Selenium monohydride 0 2Π 1 271
HSe+ selenium monohydride cation 1 3Σ 1 524
HSe+ selenium monohydride cation 1 1Σ 1 246
H2Se Hydrogen selenide 0 1A1 1 275
H2Se+ Hydrogen selenide cation 1 2B1 1 297
H3Se+ Hydrogen Selenide, protonated 1 1A1 1 478
Br- Bromine atom anion -1 1S 1 293
Br Bromine atom 0 2P 1 359
Br+ Bromine atom cation 1 3P 1 297
HBr- hydrogen bromide anion -1 2Σ 1 253
HBr hydrogen bromide 0 1Σ 1 273
HBr+ hydrogen bromide cation 1 2Π 1 268
H2Br+ protonated hydrogen bromide 1 2A1 1 478
Kr Krypton atom 0 1S 1 316
I- Iodine atom anion -1 1S 1 7
I Iodine atom 0 2P 1 141
I+ Iodine atom cation 1 3P 1 7
HI Hydrogen iodide 0 1Σ 1 82
Li2- lithium dimer anion -1 2Σu 1 287
Li2 Lithium diatomic 0 1Σg 1 494
Li2 Lithium diatomic 0 3Σu 1 43
Li2+ lithium diatomic cation 1 2Σg 1 476
LiBe Lithium Beryllium 0 2Σ 1 373
Be2- Beryllium dimer anion -1 2Πu 1 325
Be2 Beryllium diatomic 0 1Σg 1 428
Be2 Beryllium diatomic 0 3Πg 1 467
Be2+ Beryllium diatomic cation 1 2Σu 1 303
LiB Lithium boride 0 3Π 1 532
BeB Beryllium monoboride 0 2Π 1 470
B2- Boron diatomic anion -1 4Σg 1 274
B2 Boron diatomic 0 3Σg 1 540
B2 Boron diatomic 0 1Σg 1 457
B2 Boron diatomic 0 5Σu 1 496
B2+ Boron diatomic cation 1 2Π 1 523
LiBH4 Lithium borohydride 0 1A1 1 356
B2H4 Diborane(4) D2d 0 1A1 1 297
HBHHBH Diborane(4) C2V 0 1A1 1 286
B2H6 Diborane 0 1Ag 1 316
LiC Lithium Carbide 0 4Σ 1 415
BeC beryllium carbide triplet 0 3Σ- 1 468
BC- boron monocarbide anion -1 3Πu 1 315
BC- boron monocarbide anion -1 1Σg+ 1 281
BC boron monocarbide 0 4Σ- 1 422
BC boron monocarbide 0 2Π 1 251
BC+ boron monocarbide cation 1 3Σ 1 276
BC+ boron monocarbide cation 1 1Σ 1 288
C2- carbon diatomic anion -1 2Σg 1 295
C2 Carbon diatomic 0 1Σg+ 1 550
C2 Carbon diatomic 0 3Πu 1 324
C2 Carbon diatomic 0 3Σg- 1 195
C2 Carbon diatomic 0 1Πu 1 13
C2+ carbon diatomic cation 1 4Σg 1 493
C2+ carbon diatomic cation 1 2Π 1 256
C2H- Ethynyl anion -1 1Σ 1 272
C2H Ethynyl radical 0 2Σ 1 623
C2H+ Ethynyl cation 1 3Π 1 287
C2H+ Ethynyl cation 1 1A' 2 17
C2H+ Ethynyl cation 1 1Σ 1 276
C2H2 Acetylene 0 1Σg 1 851
C2H2+ acetylene cation 1 2Πu 1 288
CCH2 vinylidene 0 1A1 1 285
CCH2 vinylidene 0 3B2 1 433
CH3Li methyl lithium 0 1A1 1 247
CH2BH methyleneborane 0 1A1 1 486
C2H3- vinyl anion -1 1A' 1 483
C2H3 vinyl 0 2A' 1 345
C2H3+ vinyl cation 1 1A1 1 319
C2H3+ vinyl cation 1 1A1 2 213
C2H4- Ethylene anion -1 2B2g 1 296
C2H4- Ethylene anion -1 2Ag 2 454
C2H4 Ethylene 0 1Ag 1 1001
C2H4+ Ethylene cation 1 2B3u 1 335
C2H4+ Ethylene cation 1 2B3 2 15
CH3CH methylmethylene 0 3A" 1 312
CH3BH2 methylborane 0 1A' 1 485
C2H5- Ethyl anion -1 1A' 1 369
C2H5 Ethyl radical 0 2A' 1 322
C2H5+ Ethyl cation 1 1A1 1 248
C2H5+ Ethyl cation 1 1A' 2 70
C2H6 Ethane 0 1A1g 1 853
C2H6 Ethane 0 1A1' 2 359
C2H6+ ethane cation 1 2Bg 1 385
C2H6+ ethane cation 1 2Ag 2 342
C2H6+ ethane cation 1 2A1g 3 315
C2H7+ Ethane, protonated 1 1A 1 325
C2H7+ Ethane, protonated 1 1A1g 2 52
LiN Lithium Nitride 0 3Σ 1 323
LiN Lithium Nitride 0 1Σ 1 270
LiN+ Lithium Nitride cation 1 4Σ 1 325
LiN+ Lithium Nitride cation 1 2Π 1 33
BeN- Beryllium mononitride anion -1 1Σ 1 316
BeN Beryllium mononitride 0 4Σ 1 422
BeN Beryllium mononitride 0 2Π 1 415
BeN+ Beryllium mononitride cation 1 3Σ 1 477
BeN+ Beryllium mononitride cation 1 1Σ 1 487
BN- boron nitride anion -1 2Σ 1 281
BN boron nitride 0 3Π 1 547
BN boron nitride 0 1Σ 1 465
BN+ boron nitride cation 1 2Π 1 283
CN- cyanide anion -1 1Σ 1 505
CN Cyano radical 0 2Σ 1 581
CN+ Cyano cation 1 1Σ 1 299
N2- nitrogen diatomic anion -1 2Πg 1 640
N2 Nitrogen diatomic 0 1Σg 1 1041
N2+ diatomic nitrogen cation 1 2Σg 1 489
HNB hydrogen nitrogen boron 0 2Σ 1 279
HCN- Hydrogen cyanide anion -1 2A' 1 259
HCN Hydrogen cyanide 0 1Σ 1 499
HCN+ hydrogen cyanide cation 1 2Π 1 288
HNC hydrogen isocyanide 0 1Σ 1 296
NNH Dinitrogen monohydride 0 2A' 1 281
NNH+ Dinitrogen monohydride cation 1 1Σ 1 278
H2CN H2CN 0 2B2 1 428
H2CN+ hydrocyanonium cation 1 1A1 1 294
CNH2 CNH2 0 2B2 1 428
CNH2+ CNH2+ 1 1A1 1 277
HCNH HCNH 0 2A' 1 418
HCNH HCNH 0 2A' 2 389
HCNH+ HCNH+ 1 1Σ 1 268
N2H2 (Z)-Diazene 0 1A1 1 440
N2H2 trans-diazine 0 1Ag 1 529
CH2NH Methanimine 0 1A' 1 332
CH2NH2+ methyleneamine cation 1 1A1 1 510
N2H4 Hydrazine 0 1A 1 332
N2H4+ hydrazine cation 1 2AG 1 476
CH3NH2 methyl amine 0 1A' 1 571
CH3NH2+ methyl amine cation 1 2A' 1 462
N2H5+ protonated hydrazine 1 1A' 1 491
BH3NH3 borane ammonia 0 1A1 1 249
CH3NH3 methyl ammonium radical 0 2A1 1 34
CH3NH3+ protonated methylamine 1 1A1 1 271
NH3NH3 Ammonia Dimer 0 1Ag 1 532
NH3NH3 Ammonia Dimer 0 1A' 2 407
LiO- lithium oxide anion -1 1Σ 1 281
LiO- lithium oxide anion -1 3Σ 1 312
LiO lithium oxide 0 2Σ 1 573
LiO+ lithium oxide cation 1 3Σ 1 316
LiO+ lithium oxide cation 1 1Σ 1 278
BeO- Beryllium monoxide anion -1 2Σ 1 321
BeO beryllium oxide 0 1Σ 1 434
BeO+ Beryllium monoxide cation 1 2Π 1 468
BO- boron monoxide anion -1 1Σ 1 343
BO boron monoxide 0 2Σ 1 342
BO+ boron monoxide cation 1 1Σ 1 280
CO- carbon monoxide anion -1 2Π 1 742
CO Carbon monoxide 0 1Σ 1 1124
CO Carbon monoxide 0 3Π 1 338
CO+ carbon monoxide cation 1 2Σ 1 462
NO- nitric oxide anion -1 3Σ 1 274
NO- nitric oxide anion -1 1Δ 1 281
NO Nitric oxide 0 2Π 1 1092
NO+ nitric oxide cation 1 1Σ 1 301
O2- oxygen diatomic anion -1 2Π 1 637
O2 Oxygen diatomic 0 3Σg 1 1141
O2 Oxygen diatomic 0 1Δg 1 361
O2 Oxygen diatomic 0 1Σu- 1 17
O2+ diatomic oxygen cation 1 2Πg 1 481
LiOH lithium hydroxide 0 1Σ 1 278
BeOH beryllium hydroxide 0 2A' 1 313
BeOH beryllium hydroxide 0 2Σ 2 456
HBO Boron hydride oxide 0 1Σ 1 304
HCO- formyl anion -1 1A' 1 257
HCO Formyl radical 0 2A' 1 334
HCO+ Formyl cation 1 1Σ 1 322
COH+ Carbon Monoxide, protonated 1 1Σ 1 487
HNO- Nitrosyl hydride anion -1 2A" 1 304
HNO Nitrosyl hydride 0 1A' 1 353
HNO+ Nitrosyl hydride cation 1 2A' 1 315
NOH NOH 0 3A" 1 516
NOH+ nitric oxide O-protonated 1 2A' 1 516
HO2- Hydroperoxy anion -1 1A' 1 314
HO2 Hydroperoxy radical 0 2A" 1 661
HO2 Hydroperoxy radical 0 2Π 2 13
HO2+ Hydroperoxy cation 1 3A" 1 546
HO2+ Hydroperoxy cation 1 3Σ 2 23
HO2+ Hydroperoxy cation 1 1A' 1 294
H2CO- formaldehyde anion -1 2A' 1 219
H2CO Formaldehyde 0 1A1 1 854
H2CO+ formaldehyde cation 1 2B2 1 282
HOCH hydroxycarbene 0 1A' 1 360
HOCH hydroxycarbene 0 1A' 2 360
H2NO nitroxide 0 2B1 1 510
H2NO nitroxide 0 2A' 2 506
H2O2 Hydrogen peroxide 0 1A 1 594
H2O2 Hydrogen peroxide 0 1Ag 2 18
H2O2+ Hydrogen peroxide cation 1 2Bg 1 356
H2O2+ Hydrogen peroxide cation 1 2A1 2 420
CH3O- methoxy anion -1 1A1 1 213
CH3O Methoxy radical 0 2A' 1 304
CH3O+ Methoxy cation 1 3A1 1 525
CH2OH Hydroxymethyl radical 0 2A 1 562
CH2OH+ hydroxymethyl cation 1 1A' 1 276
NH2OH hydroxylamine 0 1A' 1 353
NH3O Ammonia Oxide 0 1A1 1 360
H3O2+ hydrogen peroxide, protonated 1 1A' 1 274
CH3OH- Methyl alcohol anion -1 2A' 1 461
CH3OH- Methyl alcohol anion -1 2A' 2 457
CH3OH Methyl alcohol 0 1A' 1 516
CH3OH+ Methyl alcohol cation 1 2A" 1 59
CH3OH+ Methyl alcohol cation 1 2A 2 382
H2OH2O water dimer 0 1A' 1 605
CH3OH2+ Methanol, protonated 1 1A' 1 327
H2ONH3 Water Ammonia Dimer 0 1A' 1 206
LiF- lithium fluoride anion -1 2Σ 1 321
LiF lithium fluoride 0 1Σ 1 548
LiF+ lithium fluoride cation 1 2Π 1 325
BeF- Beryllium monofluoride anion -1 1Σ 1 424
BeF Beryllium monofluoride 0 2Σ 1 297
BeF+ Beryllium monofluoride cation 1 1Σ 1 317
BF- Boron monofluoride anion -1 2Π 1 272
BF Boron monofluoride 0 1Σ 1 894
BF+ Boron monofluoride cation 1 2Σ 1 285
CF- carbon monofluoride anion -1 3Σ 1 290
CF- carbon monofluoride anion -1 1Σ 1 280
CF Fluoromethylidyne 0 2Π 1 378
CF+ carbon monofluoride cation 1 1Σ 1 284
NF- nitrogen monofluorine anion -1 2Π 1 275
NF nitrogen fluoride 0 3Σ 1 352
NF nitrogen fluoride 0 1Σ 1 277
NF+ nitrogen monofluoirde cation 1 2Π 1 284
FO- flourine oxide anion -1 1Σ 1 273
FO Oxygen monofluoride 0 2Π 1 608
FO+ fluorine monoxide cation 1 3Σ 1 286
F2- flourine diatomic anion -1 2Σu 1 640
F2 Fluorine diatomic 0 1Σg 1 935
F2+ flourine diatomic cation 1 2Πg 1 299
HCF Fluoromethylene 0 1A' 1 305
HCF Fluoromethylene 0 3A" 1 210
HOF Hypofluorous acid 0 1A' 1 343
FHF- FHF- -1 1Σg 1 327
FHF FHF 0 2Π 1 18
CH2F fluoromethyl radical 0 2A 1 295
NH2F monofluoroamine 0 1A' 1 280
H2F2 Hydrogen fluoride dimer 0 1Ag 1 187
CD3F methylfluoride-d3 0 1A1 1 384
CH3F Methyl fluoride 0 1A1 1 597
Ne2 Neon dimer 0 1Σg 1 276
Ne2+ Neon dimer cation 1 2Σu 1 474
NaLi- lithium sodium anion -1 2Σ 1 275
NaLi lithium sodium 0 1Σ 1 314
NaLi+ lithium sodium cation 1 2Σ 1 279
NaBe Sodium Beryllium 0 2Σ 1 372
NaO- sodium oxide anion -1 1Σ 1 244
NaO sodium monoxide 0 2Σ 1 569
NaO+ sodium oxide cation 1 3Σ 1 259
NaF- sodium fluoride anion -1 2Σ 1 278
NaF sodium fluoride 0 1Σ 1 574
NaF+ sodium fluoride cation 1 2Σ 1 289
Na2- sodium dimer anion -1 2Σu 1 273
Na2 Sodium diatomic 0 1Σg 1 903
Na2+ sodium dimer cation 1 2Σg 1 565
NaOH sodium hydroxide 0 1Σ 1 268
LiMg Lithium magnesium 0 2Σ 1 374
BeMg Beryllium Magnesium 0 1Σ 1 482
MgO- magnesium oxide anion -1 2Σ 1 268
MgO magnesium oxide 0 1Σ+ 1 308
MgO+ magnesium oxide cation 1 2Π 1 295
MgF- magnesium fluoride anion -1 1Σ 1 280
MgF Magnesium monofluoride 0 2Σ 1 298
MgF+ magnesium fluoride cation 1 1Σ 1 475
NaMg Sodium Magnesium 0 2Σ 1 374
Mg2- magnesium dimer anion -1 2ΠU 1 273
Mg2 Magnesium diatomic 0 1Σg 1 441
Mg2+ magnesium dimer cation 1 2Σu 1 295
MgOH magnesium hydroxide 0 2A' 1 287
BAl Boron Aluminum 0 3Σ 1 585
AlC Aluminum carbide 0 4Σ 1 547
AlN- aluminum mononitride anion -1 2Σ 1 266
AlN Aluminum nitride 0 3Πi 1 410
AlN Aluminum nitride 0 1Σ 1 256
AlN+ aluminum mononitride cation 1 2Π 1 268
AlO- Aluminum monoxide anion -1 1Σ 1 266
AlO Aluminum monoxide 0 2Σ 1 308
AlO+ aluminum monoxide cation 1 1Σ 1 277
AlF- Aluminum monofluoride anion -1 2Π 1 272
AlF Aluminum monofluoride 0 1Σ+ 1 336
AlF+ Aluminum monofluoride cation 1 2Σ 1 284
NaAl Sodium aluminum 0 1Σ 1 594
Al2- aluminum dimer anion -1 4Σg 1 260
Al2 Aluminum diatomic 0 3Σg 1 313
Al2 Aluminum diatomic 0 1Σg 1 255
Al2 Aluminum diatomic 0 5Σu 1 26
Al2+ aluminum dimer cation 1 2Σg 1 269
Al2H6 dialane 0 1AG 1 415
SiC- silicon monocarbide anion -1 2Σg 1 298
SiC silicon monocarbide 0 3Σ 1 542
SiC silicon monocarbide 0 1Σ 1 461
SiC+ silicon monocarbide cation 1 2Π 1 300
SiN- silicon mononitride anion -1 1Σ 1 266
SiN Silicon nitride 0 2Σ 1 294
SiN+ silicon mononitride cation 1 3Π 1 273
SiO- silicon monoxide anion -1 2Π 1 261
SiO Silicon monoxide 0 1Σ 1 338
SiO+ silicon monoxide cation 1 2Σ 1 276
SiF- silicon monofluoride anion -1 3Σ 1 421
SiF- silicon monofluoride anion -1 1Σ 1 26
SiF silicon monofluoride 0 2Π 1 699
SiF+ silicon monofluoride cation 1 1Σ 1 623
Si2- silcon dimer anion -1 2Σg 1 271
Si2 Silicon diatomic 0 3Σg 1 359
Si2 Silicon diatomic 0 1Σg 1 265
Si2+ silcon dimer cation 1 2Π 1 281
SiH3F monofluorosilane 0 1A1 1 307
CH2SiH2 silaethylene 0 1A1 1 254
CH3SiH3 methyl silane 0 1A1 1 297
Si2H6 disilane 0 1Eu 1 291
BP Boron monophosphide 0 3Π 1 516
BP Boron monophosphide 0 1Σ 1 487
CP- carbon monophosphide anion -1 1Σ 1 261
CP Carbon monophosphide 0 2Σ 1 304
CP+ carbon monophosphide cation 1 3Σ 1 256
CP+ carbon monophosphide cation 1 1Σ 1 258
PN- phosphorus nitride anion -1 2Π 1 268
PN Phosphorus mononitride 0 1Σ 1 318
PN+ phosphorus nitride cation 1 2Π 1 277
PO- phosphorus monoxide anion -1 3Σ 1 268
PO Phosphorus monoxide 0 2Π 1 458
PO+ phosphorus monoxide cation 1 1Σ 1 277
PF- phosphorus monofluoride anion -1 2Π 1 272
PF phosphorus monofluoride 0 3Σ 1 310
PF phosphorus monofluoride 0 1Δ 1 260
PF phosphorus monofluoride 0 1Σ 1 16
PF+ phosphorus monofluoride cation 1 2Π 1 279
AlP Aluminum monophosphide 0 3Σ 1 461
AlP Aluminum monophosphide 0 3Π 1 462
AlP Aluminum monophosphide 0 1Σ 1 430
SiP- Silicon monophosphide anion -1 1Σ 1 299
SiP Silicon monophosphide 0 2Π 1 559
SiP+ Silicon monophosphide cation 1 3Σ 1 300
SiP+ Silicon monophosphide cation 1 1Σ 1 265
P2- phosphorus dimer anion -1 2Πg 1 272
P2 Phosphorus diatomic 0 1Σg 1 563
P2+ phosphorus dimer cation 1 2ΠU 1 281
HCP HCP 0 1Σ 1 303
HPO HPO 0 1A' 1 287
HPO+ HPO cation 1 2A' 1 282
CH2PH H2CPH 0 1A' 1 513
H3PO Phosphine oxide 0 1A1 1 437
H2POH Phosphinous acid 0 1A1' 1 438
H2POH Phosphinous acid 0 1A1' 2 439
P2H4 H2PPH2 0 1A 1 292
CH3PH2 Methyl phosphine 0 1A' 1 308
CH3PH3+ methyl phosphine, protonated 1 1A1 1 471
LiS Lithium monosulfide 0 2Π 1 574
LiS+ Lithium sulfide cation 1 3Σ 1 541
BeS- Beryllium monosulfide anion -1 2Σ 1 261
BeS beryllium sulfide 0 1Σ 1 270
BeS+ Beryllium monosulfide cation 1 2Π 1 269
BS- boron monosulfide anion -1 1Σ 1 262
BS boron sulfide 0 2Σ 1 316
BS+ boron monosulfide cation 1 1Σ 1 272
CS- carbon monosulfide anion -1 2Π 1 264
CS carbon monosulfide 0 1Σ 1 363
CS+ carbon monosulfide cation 1 2Σ 1 264
NS- nitrogen sulfide anion -1 3Σ 1 418
NS- nitrogen sulfide anion -1 1Σ 1 261
NS Mononitrogen monosulfide 0 2Π 1 624
NS+ nitrogen sulfide cation 1 1Σ 1 278
SO- sulfur monoxide anion -1 2Π 1 266
SO Sulfur monoxide 0 3Σ 1 557
SO Sulfur monoxide 0 1Σ 1 274
SO+ sulfur monoxide cation 1 2Π 1 276
SF- sulfur monofluoride anion -1 1Σ 1 266
SF Monosulfur monofluoride 0 2Π 1 680
SF+ sulfur monofluoride cation 1 3Σ 1 281
SF+ sulfur monofluoride cation 1 1Σ 1 258
NaS Sodium sulfide 0 2Π 1 503
MgS- magnesium sulfide anion -1 2Σ 1 267
MgS magnesium sulfide 0 1Σ 1 267
MgS+ magnesium sulfide cation 1 2Π 1 281
AlS- aluminum monosulfide anion -1 1Σ 1 264
AlS Aluminum sulfide 0 2Σ 1 313
AlS+ aluminum monosulfide cation 1 1Σ 1 266
SiS- silicon monosulfide anion -1 2Π 1 266
SiS silicon monosulfide 0 1Σ 1 332
SiS+ silicon monosulfide cation 1 2Σ 1 278
PS- phosphorus monosulfide anion -1 3Σ 1 268
PS- phosphorus monosulfide anion -1 1Σ 1 256
PS phosphorus sulfide 0 2Σ 1 629
PS+ phosphorus monosulfide cation 1 1Σ 1 271
S2- sulfur dimer anion -1 2Π 1 266
S2 Sulfur diatomic 0 3Σg 1 372
S2 Sulfur diatomic 0 1Σ 1 259
S2+ sulfur dimer cation 1 2Π 1 348
HBS hydrogen boron sulfide 0 1Σ 1 300
HCS- Thioformyl anion -1 1A' 1 257
HCS- Thioformyl anion -1 3A" 1 37
HCS Thioformyl radical 0 2A' 1 278
HCS Thioformyl radical 0 2Π 2 14
HCS+ Thioformyl cation 1 1Σ 1 295
HNS- HNS- -1 2A 1 321
HNS HNS 0 1A' 1 251
HS2 Thiosulfeno radical 0 2A" 1 435
H2CS Thioformaldehyde 0 1A1 1 635
H2S2 Disulfane 0 1A 1 735
H2S2+ hydrogen disulfide cation 1 2Bg 1 655
CH3S thiomethoxy 0 2A' 1 280
H2CSH+ Thioformaldehyde, protonated 1 1A' 1 540
CH3SH Methanethiol 0 1A' 1 747
CH3SH+ Methanethiol cation 1 2A" 1 559
LiCl- lithium chloride anion -1 2Σ 1 275
LiCl lithium chloride 0 1Σ 1 559
LiCl+ lithium chloride cation 1 2Π 1 286
BeCl- beryllium monochloride anion -1 1Σ 1 260
BeCl beryllium monochloride 0 2Σ 1 288
BeCl+ beryllium monochloride cation 1 1Σ 1 276
BCl- boron monochloride anion -1 2Π 1 266
BCl boron monochloride 0 1Σ 1 300
BCl+ boron monochloride cation 1 2Σ 1 285
CCl- carbon monochloride anion -1 3Σ 1 259
CCl carbon monochloride 0 2Π 1 305
CCl+ carbon monochloride cation 1 1Σ 1 276
NCl- nitrogen monochloride anion -1 2Π 1 304
NCl nitrogen monochloride 0 3Σ 1 377
NCl nitrogen monochloride 0 1Σ 1 259
NCl+ nitrogen monochloride cation 1 2Π 1 316
ClO- chlorine monoxide anion -1 1Σ 1 253
ClO Monochlorine monoxide 0 2Π 1 385
ClO+ chlorine monoxide cation 1 3Σ 1 275
ClO+ chlorine monoxide cation 1 1Σ 1 260
ClF- clorine monofluoride anion -1 2Σ 1 186
ClF Chlorine monofluoride 0 1Σ+ 1 377
ClF+ clorine monofluoride cation 1 2Π 1 272
NaCl- sodium chloride anion -1 2Σ 1 266
NaCl Sodium Chloride 0 1Σ 1 559
NaCl+ sodium chloride cation 1 2Π 1 284
MgCl- magnesium monochloride anion -1 1Σ 1 269
MgCl magnesium monochloride 0 2Σ 1 281
MgCl+ magnesium monochloride cation 1 1Σ 1 272
AlCl- aluminum monochloride anion -1 2Π 1 262
AlCl Aluminum monochloride 0 1Σ 1 482
AlCl+ aluminum monochloride cation 1 2Σ 1 276
SiCl- silicon monochloride anion -1 3Σ 1 269
SiCl Clorosilylidyne 0 2Π 1 314
SiCl+ silicon monochloride cation 1 1Σ 1 278
PCl- phosphorus monochloride anion -1 2Π 1 276
PCl phosphorus chloride 0 3Σ 1 297
PCl phosphorus chloride 0 1Σ 1 257
PCl+ phosphorus monochloride cation 1 2Π 1 284
SCl- sulfur monochloride anion -1 1Σ 1 270
SCl sulfur monochloride 0 2Π 1 699
SCl+ sulfur monochloride cation 1 3Σg 1 279
SCl+ sulfur monochloride cation 1 1Σ 1 257
Cl2- chlorine diatomic anion -1 2Σu 1 518
Cl2 Chlorine diatomic 0 1Σg 1 1027
Cl2+ chlorine diatomic cation 1 2Πg 1 267
HCCl Chloromethylene 0 1A' 1 363
HCCl Chloromethylene 0 3A" 1 420
HCCl Chloromethylene 0 3Σ 2 19
HOCl hypochlorous acid 0 1A' 1 382
DOCl Hypochlorous acid-d 0 1A' 1 287
NH2Cl chloramine 0 1A' 1 214
CH3Cl Methyl chloride 0 1A1 1 379
CD3Cl methyl chloride d3 0 1A1 1 361
SiH3Cl chlorosilane 0 1A1 1 311
Ar2 Argon dimer 0 1Sg 1 468
Ar2+ Argon dimer cation 1 2Σu 1 505
LiK Lithium Potassium 0 1Σ 1 217
KO Potassium monoxide 0 2Σ 1 299
KO+ Potassium monoxide cation 1 3Σ 1 305
KF Potassium Fluoride 0 1Σ 1 166
NaK Sodium Potassium 0 1Σ 1 216
NaK+ Sodium Potassium dimer cation 1 1 340
KCl Potassium Chloride 0 1Σ 1 166
K2 Potassium dimer 0 1Σg 1 241
CaO Calcium monoxide 0 1Σ 1 202
CaF Calcium monofluoride 0 2Σ 1 200
CaCl calcium monochloride 0 2Σ 1 226
Ca2 Calcium dimer 0 1ΣG 1 314
CaOH Calcium monohydroxide 0 2Σ+ 1 188
ScO Scandium monoxide 0 2Σ 1 455
ScF Scandium monofluoride 0 1Σ 1 423
ScF Scandium monofluoride 0 3Δ 1 18
TiN Titanium mononitride 0 2Σ 1 31
TiO Titanium monoxide 0 3Δ 1 461
TiCl Titanium Monochloride 0 4Σ 1 465
VO Vanadium monoxide 0 4Σ- 1 457
CuO Copper Monoxide 0 2Π 1 186
CuF Copper monofluoride 0 1Σ 1 217
CuCl Copper monochloride 0 1Σ 1 209
Cu2 Copper dimer 0 1Σg 1 135
Cu2 Copper dimer 0 1Π 1 1
CuCH3 monomethyl copper 0 1A1 1 168
ZnO zinc monoxide 0 1Σ 1 207
ZnF- Zinc monofluoride anion -1 1Σ 1 35
ZnF Zinc monofluoride 0 2Σ 1 522
ZnF+ Zinc monofluoride cation 1 1Σ 1 23
ZnS Zinc sulfide 0 1Σ+ 1 246
ZnS Zinc sulfide 0 3Π 1 20
ZnCl Zinc monochloride 0 2Σ 1 223
ZnCH2 Zinc methylene 0 3B1 1 217
ZnCH2 Zinc methylene 0 1A1 1 174
ZnCH2 Zinc methylene 0 1A' 2 220
ZnCH3 Zinc monomethyl 0 2A1 1 211
BGa Boron Gallium 0 3Σ 1 501
GaN Gallium mononitride 0 3Π 1 418
GaN Gallium mononitride 0 1Σ 1 357
GaO Gallium monoxide 0 2Σ 1 358
GaF Gallium monofluoride 0 1Σ 1 356
GaF+ Gallium monofluoride cation 1 2Σ 1 519
AlGa Aluminum Gallium 0 3Σ 1 507
AlGa Aluminum Gallium 0 1Σ 1 477
GaP Gallium monophosphide 0 3Σ 1 505
GaP Gallium monophosphide 0 1Σ 1 477
GaCl Gallium monochloride 0 1ΣG 1 350
GaCl+ Gallium monochloride cation 1 2Σ 1 516
Ga2 Gallium diatomic 0 3Piu 1 460
Ga2H6 digallane 0 1AG 1 427
GeC Germanium monocarbide 0 1Σ 1 363
GeO Germanium monoxide 0 1Σ 1 523
GeO+ Germanium monoxide cation 1 2Σ 1 502
GeF Germanium monofluoride 0 2Π 1 363
GeF+ Germanium monofluoride cation 1 1Σ 1 496
GeS Germanium monosulfide 0 1Σ 1 475
GeCl Germanium monochloride 0 2Π 1 347
Ge2 Germanium dimer 0 3Σg 1 350
Ge2 Germanium dimer 0 1ΣG 1 175
GeH3CH3 methyl germane 0 1A1 1 281
AsN Arsenic mononitride 0 1Σ 1 353
AsO Arsenic monoxide 0 2Π 1 277
AsF Arsenic monofluoride 0 3Σ 1 464
AsF Arsenic monofluoride 0 1Δ 1 356
AsF Arsenic monofluoride 0 1Σ 1 16
AsP Arsenic monophosphide 0 1Σ 1 347
AsS Arsenic monosulfide 0 2Π 1 1
AsCl Arsenic monochloride 0 3Σ 1 526
GaAs Gallium arsenide 0 3Π 1 459
GaAs Gallium arsenide 0 1Σ 1 432
As2 Arsenic diatomic 0 1Σg 1 249
CSe- Carbon monoselenide anion -1 2Π 1 250
CSe Carbon monoselenide 0 1Σ 1 253
CSe+ Carbon monoselenide cation 1 2Σ 1 237
NSe Nitrogen monoselenide 0 2Π 1 1
SeO- selenium monoxide anion -1 2Π 1 258
SeO Selenium monoxide 0 3Σ 1 284
SeO Selenium monoxide 0 1? 1 244
SeO+ selenium monoxide cation 1 2Π 1 252
SeF Selenium monofluoride 0 2Π 1 460
PSe Phosphorus monoselenide 0 2Π 1 1
SeS- selenium monosulfide anion -1 2Π 1 250
SeS Selenium monosulfide 0 3Σ 1 255
SeS+ selenium monosulfide cation 1 2Π 1 256
SeCl Selenium monochloride 0 2Π 1 526
Se2- selenium dimer anion -1 2Π 1 251
Se2 Selenium diatomic 0 3Σg 1 285
Se2 Selenium diatomic 0 1Σg+ 1 234
Se2+ selenium dimer cation 1 2Πg 1 252
CH3SeH Methane selenol 0 1A' 1 263
LiBr- lithium bromide cation -1 2Σ 1 249
LiBr Lithium Bromide 0 1Σ 1 276
LiBr+ lithium bromide anion 1 2Π 1 257
BBr Boron monobromide 0 1Σ 1 350
NBr nitrogen monobromide 0 3Σ- 1 407
BrO- Bromine monoxide anion -1 1Σ 1 350
BrO Bromine monoxide 0 2Π 1 428
BrF- bromine fluoride anion -1 2Σ 1 249
BrF Bromine monofluoride 0 1Σ 1 279
BrF+ bromine fluoride cation 1 2Π 1 250
NaBr- sodium bromide anion -1 2Σ 1 241
NaBr Sodium Bromide 0 1Σ 1 280
NaBr+ sodium bromide cation 1 2Π 1 246
BrCl- bromine chloride anion -1 2Σ 1 251
BrCl Bromine monochloride 0 1Σ 1 278
BrCl+ bromine chloride cation 1 2Π 1 256
KBr Potassium Bromide 0 1Σ 1 164
Br2- bromine diatomic anion -1 2Σu 1 246
Br2 Bromine diatomic 0 1Σg 1 248
Br2+ bromine diatomic cation 1 2Πg 1 256
CHBr bromomethylene 0 1A' 1 319
CHBr bromomethylene 0 3A" 1 343
HOBr Hypobromous acid 0 1A' 1 432
HOBr+ Hypobromous acid cation 1 2A" 1 423
CH2Cl chloromethyl radical 0 2A' 1 306
CH2Cl chloromethyl radical 0 2B1 2 278
CH2Br bromomethyl radical 0 2A' 1 353
CH3Br methyl bromide 0 1A1 1 269
SiH3Br bromosilane 0 1A1 1 1
IF Iodine monofluoride 0 1Σ 1 171
ICl Iodine monochloride 0 1Σ 1 173
IBr Iodine monobromide 0 1Σ 1 173
I2 Iodine diatomic 0 1Σg 1 62
I2+ Iodine diatomic cation 1 2Πg 1 82
CH3I methyl iodide 0 1A1 1 69
Li3 Lithium trimer 0 2B2 1 460
Li3+ Lithium trimer cation 1 1A1' 1 450
C3 carbon trimer 0 1Σg 1 447
C3 carbon trimer 0 1A1 2 360
C3+ carbon trimer cation 1 2Σu 1 309
C3+ carbon trimer cation 1 2B2 2 41
C3H3- Propargyl anion -1 1A' 1 276
C3H3- Propargyl anion -1 1A1 2 17
C3H3 Propargyl radical 0 2B1 1 304
C3H3+ Propargyl cation 1 1A1 1 320
C3H3 cyclopropenyl radical 0 2E" 1 2
C3H3 cyclopropenyl radical 0 2A' 2 434
C3H3+ cyclopropenyl cation 1 1A1 1 290
CH3CCH propyne 0 1A' 1 316
CH2CCH2 allene 0 1A1 1 324
C3H4 cyclopropene 0 1A1 1 311
C3H5 Allyl radical 0 2A2 1 783
C3H5 Allyl radical 0 2A" 2 263
C3H5+ Allyl cation 1 1A1 1 318
CH3CHCH 1-propenyl radical 0 2A' 1 406
C3H6 Cyclopropane 0 1A1' 1 777
CH2CHCH3 Propene 0 1A' 1 780
C3H7 Isopropyl radical 0 2A' 1 305
C3H7+ Isopropyl cation 1 1A' 1 488
C3H7 n-Propyl radical 0 2A" 1 316
C3H8 Propane 0 1A1 1 322
LiCN lithium cyanide 0 1Σ 1 476
LiCN lithium cyanide 0 1A' 2 475
LiCN lithium cyanide 0 1Σ 3 471
NCN NCN 0 3Σg 1 437
NCN NCN 0 1Σg 1 378
CN2 3H-Diazirin-3-ylidene 0 1A1 1 378
N3- azide anion -1 1ΣG 1 221
N3 azide radical 0 2Πg 1 303
N3+ azide cation 1 3Σg 1 522
N3+ azide cation 1 3Σ 2 531
HCCN cyanomethylene 0 3A" 1 444
HCCN cyanomethylene 0 3Σ 2 437
HN3 hydrogen azide 0 1A' 1 317
HNCNH diiminomethane 0 1A 1 231
CH2NN diazirine 0 1A1 1 236
CH2NN diazomethane 0 1A1 1 276
NH2CN cyanamide 0 1A' 1 221
NH2CN cyanamide 0 1A1 2 423
CH3CN- acetonitrile anion -1 2E 1 300
CH3CN- acetonitrile anion -1 2A' 2 25
CH3CN Acetonitrile 0 1A1 1 319
CH3CN+ Acetonitrile cation 1 2E 1 218
CH3CN+ Acetonitrile cation 1 2A" 2 297
CH3NC methyl isocyanide 0 1A1 1 301
NCNH3+ Cyanamide, protonated 1 1A1 1 446
HNCNH2+ diiminomethane, protonated 1 1A' 1 479
CH3CHN methylmethaniminyl radical 0 2A' 1 406
CH2CHNH vinylazine 0 2A" 1 440
CH2CHNH vinylazine 0 2A" 2 416
NHCHNH2 aminomethanimine 0 1A 1 300
C2H5N Aziridine 0 1A' 1 295
CH2CHNH2 aminoethene 0 1A 1 232
CH2NCH3 N-methylmethanimine 0 1A' 1 245
CH3CHNH ethanimine 0 1A' 1 238
CH3CHNH ethanimine 0 1A' 2 347
C2H5NH+ Protonated Aziridine 1 1A1 1 437
NH2CH2NH2 diaminomethane 0 1A1 1 339
NH2CH2NH2 diaminomethane 0 1A 2 16
CH3CH2NH2 Ethylamine 0 1A' 1 336
CH3NHCH3 Dimethylamine 0 1A' 1 316
(CH3)2NH2+ dimethylammonium cation 1 1A1 1 449
CH3CH2NH3+ ethylamine, protonated 1 1A' 1 449
Li2O dilithium oxide 0 1Σg 1 279
Li2O+ dilithium oxide cation 1 2Π 1 403
CCO Dicarbon monoxide 0 3Σ 1 493
CCO Dicarbon monoxide 0 1Π 1 440
BO2- Boron dioxide anion -1 1Σg 1 283
BO2 Boron dioxide 0 2A' 1 298
BO2+ Boron dioxide cation 1 3Σg 1 298
BO2+ Boron dioxide cation 1 1Πg 1 29
NCO- cyanate -1 1Σ 1 245
NCO isocyanato radical 0 2Π 1 287
CNO- fulminate -1 1Σ 1 231
CO2- Carbon dioxide anion -1 2A1 1 311
CO2- Carbon dioxide anion -1 2Πu 2 27
CO2 Carbon dioxide 0 1Σg 1 949
CO2+ Carbon dioxide cation 1 2Πg 1 325
CO2+ Carbon dioxide cation 1 2Π 2 396
N2O- Nitrous oxide anion -1 2A' 1 530
N2O Nitrous oxide 0 1Σ 1 558
N2O+ Nitrous oxide cation 1 2Π 1 328
NO2- Nitrogen dioxide anion -1 1A1 1 310
NO2 Nitrogen dioxide 0 2A1 1 611
NO2+ Nitrogen dioxide cation 1 1ΣG 1 579
O3- Ozone anion -1 2B1 1 309
O3- Ozone anion -1 2 22
O3 Ozone 0 1A1 1 365
O3+ Ozone cation 1 2A1 1 310
HCCO ketenyl radical 0 2Π 1 239
HCCO ketenyl radical 0 2A" 2 198
HNCO Isocyanic acid 0 1A' 1 317
HOCN cyanic acid 0 1A' 1 281
HCNO fulminic acid 0 1Σ 1 471
HCNO fulminic acid 0 1A' 2 416
HOCO Hydrocarboxyl radical 0 1A' 1 246
HOCO Hydrocarboxyl radical 0 1A' 2 222
HOCO+ Hydrocarboxyl cation 1 1A' 1 324
HCOO formate neutral radical 0 2A' 1 425
HCO2- formate anion -1 1A1 1 234
NNOH+ Nitrous Oxide, O-protonated 1 1A' 1 461
HNNO+ Nitrous oxide, N-protonated 1 1A' 1 459
HNNO+ Nitrous oxide, N-protonated 1 1Σ 2 8
HNO2 Nitrous acid 0 1A' 1 316
HNO2+ nitrous acid cation 1 2A' 1 308
O3H+ protonated ozone 1 1A' 1 504
C2H2O Oxirene 0 1A1 1 207
CH2CO Ketene 0 1A1 1 320
CH2CO+ Ketene cation 1 2B1 1 321
HCCOH ethynol 0 1A' 1 286
HCOOH Formic acid 0 1A' 1 358
CH2O2 Dioxirane 0 1A1 1 284
NH2NO Nitrosamide 0 1A 1 445
H2COO dioxymethyl 0 2A' 1 1
H2O3 Hydrogen trioxide 0 1A 1 352
CH2BOH hydroxy(methylene)borane 0 1A' 1 478
BH3CO Borane carbonyl 0 1A1 1 476
CH3BO Borane, methyloxo- 0 1A1 1 481
CH3CO- Acetyl anion -1 1A' 1 53
CH3CO Acetyl radical 0 2A' 1 345
CH3CO+ acetyl cation 1 1A1 1 273
CH2CHO Vinyloxy radical 0 2A" 1 268
CHONH2 formamide 0 1A' 1 452
CHONH2 formamide 0 1A 2 392
CH2NOH formaldoxime 0 1A' 1 456
CH3NO nitrosomethane 0 1A' 1 468
CNOH3 1,2-oxaziridine 0 1A 1 466
HOCHNH hydroxymethylimine 0 1A' 1 19
HOCHNH hydroxymethylimine 0 1A' 2 358
HOCHNH hydroxymethylimine 0 1A' 3 391
CH3OO- methylperoxy anion -1 1A' 1 250
CH3OO- methylperoxy anion -1 1A' 2 14
CH3OO methylperoxy radical 0 2A" 1 289
CH3OO+ methylperoxy cation 1 1A' 1 284
CH3OO+ methylperoxy cation 1 1A' 2 17
CH2OOH CH2OOH 0 2A 1 276
CH3CHO Acetaldehyde 0 1A' 1 323
C2H4O Ethylene oxide 0 1A1 1 333
CH2CHOH ethenol 0 1A' 1 283
H2CONH2+ protonated formamide 1 1A' 1 355
H2OH2CO water formaldehyde dimer 0 1A 1 214
CH2(OH)2 methanediol 0 1A 1 339
CH3OOH Methyl peroxide 0 1A 1 244
CH3CH2O Ethoxy radical 0 2A' 1 337
CH3CHOH 1-hydroxy-ethyl radical 0 2A 1 490
CH3CHOH+ acetaldehyde, protonated 1 1A' 1 449
CH2CH2OH 2-hydroxy ethyl radical 0 2A' 1 343
CH2CH2OH 2-hydroxy ethyl radical 0 2A 2 303
CH3OCH2 methoxymethyl radical 0 2A 1 313
CH3CH2OH Ethanol 0 1A' 1 330
CH3OCH3 Dimethyl ether 0 1A1 1 327
H2OCH3OH water methanol dimer 0 1A 1 215
CH3OHH2O methanol water dimer 0 1A' 1 200
FCN Cyanogen fluoride 0 1Σ 1 288
BeF2 Beryllium fluoride 0 1Σg 1 353
FCO Carbonyl fluoride 0 2A' 1 466
FCO+ Carbonyl fluoride cation 1 1Σ 1 453
CF2- Difluoromethylene anion -1 2B1 1 313
CF2 Difluoromethylene 0 1A1 1 346
CF2 Difluoromethylene 0 3B1 1 310
CF2+ Difluoromethylene cation 1 2A1 1 329
FNO Nitrosyl fluoride 0 1A' 1 346
NF2 Difluoroamino radical 0 2B1 1 316
NF2+ Difluoroamino cation 1 1A1 1 321
FO2 Dioxygen monofluoride 0 2A" 1 267
F2O Difluorine monoxide 0 1A1 1 326
F3- trifluoride anion -1 1Σg 1 346
F3- trifluoride anion -1 1Σ 2 69
HCCF Fluoroacetylene 0 1Σ 1 293
HCCF+ fluoroacetylene cation 1 2Π 1 297
HFCO formyl fluoride 0 1A' 1 279
HFCO+ formyl fluoride cation 1 2A' 1 461
BHF2 Difluoroborane 0 1A1 1 301
CHF2 difluoromethyl radical 0 2A 1 358
CH2F2 Methane, difluoro- 0 1A1 1 329
CH2CHF Ethene, fluoro- 0 1A' 1 320
CH2CHF+ fluoroethene cation 1 2A" 1 56
C2H5F fluoroethane 0 1A' 1 300
NaCN Sodium Cyanide 0 1Σ 1 472
NaCN Sodium Cyanide 0 1A 2 452
NaCN Sodium Cyanide 0 1Σ 3 455
Na2O disodium monoxide 0 1Σg 1 222
Na2O disodium monoxide 0 1A1 2 207
NaOCH3 Sodium methoxide 0 1A1 1 343
MgF2 Magnesium fluoride 0 1Σg 1 361
Mg(OH)2 Magnesium dihydroxide 0 1Ag 1 19
Mg(OH)2 Magnesium dihydroxide 0 1A 2 325
Mg(OH)2 Magnesium dihydroxide 0 1Σg 3 314
SiO2 silicon dioxide 0 1Σg 1 280
SiF2 Silicon difluoride 0 1A1 1 322
SiF2 Silicon difluoride 0 3B1 1 358
SiF2+ Silicon difluoride cation 1 2A1 1 486
SiH2(CH3)2 dimethylsilane 0 1A1 1 270
PO2- Phosphorus dioxide anion -1 1A1 1 231
PO2 Phosphorus dioxide 0 2A1 1 327
PO2+ Phosphorus dioxide cation 1 1ΣG 1 304
PPO PPO 0 1Σ 1 343
Li2S dilithium sulfide 0 1ΣG 1 539
Li2S dilithium sulfide 0 1A1 2 539
OCS Carbonyl sulfide 0 1Σ 1 316
OCS+ Carbonyl sulfide cation 1 2Π 1 304
NNS Nitrogen sulfide 0 1Σ 1 412
SCN- thiocyanide anion -1 1Σ 1 211
SCN thiocyanato radical 0 2Π 1 276
SO2- Sulfur dioxide anion -1 2B1 1 291
SO2 Sulfur dioxide 0 1A1 1 796
SO2+ Sulfur dioxide cation 1 2A1 1 300
SF2- sulfur difluoride anion -1 2A' 1 397
SF2- sulfur difluoride anion -1 2Π 2 387
SF2 sulfur difluoride 0 1A1 1 263
SF2+ sulfur difluoride cation 1 2B1 1 311
CS2- Carbon disulfide anion -1 2A1 1 419
CS2 Carbon disulfide 0 1Σg 1 321
CS2+ Carbon disulfide cation 1 1Σg 1 276
SSO Disulfur monoxide 0 1A' 1 303
SiS2 Silicon disulfide 0 1ΣG 1 513
S3- Sulfur trimer anion -1 2B1 1 356
S3 Sulfur trimer 0 1A1 1 274
S3+ Sulfur trimer cation 1 2B2 1 580
SO2H+ protonated sulfur dioxide 1 1A' 1 467
HSSSH trisulfane 0 1A 1 360
HSSSH trisulfane 0 1A' 2 450
C2H4S Thiirane 0 1A1 1 299
CH3CHS Thioacetaldehyde 0 1A' 1 270
CH3CH2SH ethanethiol 0 1A' 1 297
CH3CH2SH ethanethiol 0 1A 2 407
CH3SCH3 Dimethyl sulfide 0 1A1 1 302
FClO chlorosyl fluoride 0 1A' 1 747
ClCN chlorocyanogen 0 1Σ 1 312
ClCO carbonyl monochloride 0 2A' 1 450
ClCO carbonyl monochloride 0 2Σ 2 28
ClNO Nitrosyl chloride 0 1A' 1 302
OClO- Chlorine dioxide anion -1 1A' 1 39
OClO Chlorine dioxide 0 2B1 1 316
OClO+ Chlorine dioxide cation 1 1A1 1 299
ClOO chloroperoxy radical 0 2A" 1 282
ClOO+ chloroperoxy cation 1 1A' 1 288
ClOF Chlorine hypofluorite 0 1A' 1 744
BeCl2 Beryllium chloride 0 1Σg 1 353
CCl2- dichloromethylene anion -1 2B1 1 290
CCl2 dichloromethylene 0 1A1 1 312
CCl2+ dichloromethylene cation 1 2A1 1 305
Cl2O Dichlorine monoxide 0 1A1 1 285
MgCl2 Magnesium dichloride 0 1Σg 1 242
SiCl2 Dichlorosilylene 0 1A1 1 283
ClS2 Sulfur chloride 0 2A" 1 278
SCl2 Sulfur dichloride 0 1A1 1 473
Cl3- trichloride anion -1 1Σg 1 345
HCCCl Chloroacetylene 0 1Σ 1 409
COHCl Formyl chloride 0 1A' 1 288
HOClO Chlorous acid 0 1A 1 255
HOClO Chlorous acid 0 1A' 2 50
BHCl2 Borane, dichloro- 0 1A1 1 281
CHCl2 dichloromethyl radical 0 2B1 1 476
CHCl2 dichloromethyl radical 0 2A' 2 476
CH2FCl fluorochloromethane 0 1A' 1 282
CH2Cl2 Methylene chloride 0 1A1 1 302
SiH2Cl2 dichlorosilane 0 1A1 1 523
CH2CHCl Ethene, chloro- 0 1A' 1 302
CH3OCl methyl hypochlorite 0 1A' 1 267
CH3CH2Cl Ethyl chloride 0 1A' 1 296
KCN Potassium cyanide 0 1Σ 1 379
KCN Potassium cyanide 0 1Σ 2 361
KCN Potassium cyanide 0 1A' 3 1
CaF2 Calcium difluoride 0 1Σg 1 197
CaCl2 Calcium Chloride 0 1Σg 1 291
TiO2 Titanium dioxide 0 1A1 1 423
CuCN Copper cyanide 0 1Σ 1 24
CuCN Copper cyanide 0 3Π 1 23
CuF2 Copper difluoride 0 2Πg 1 456
ZnCN Zinc monocyanide 0 2Σ 1 212
ZnCN Zinc monocyanide 0 2 29
ZnF2 Zinc difluoride 0 1ΣG 1 216
ZnF2 Zinc difluoride 0 1A1 2 21
ZnCl2 Zinc dichloride 0 1ΣG 1 168
ZnCl2 Zinc dichloride 0 1A1 2 24
Zn(CH3)2 dimethyl zinc 0 1A1' 1 174
Zn(CH3)2 dimethyl zinc 0 1A1G 2 39
Zn(CH3)2 dimethyl zinc 0 1A1 3 22
GeO2 Germanium dioxide 0 1Σg 1 245
GeF2 Germanium difluoride 0 1A1 1 357
GeS2 Germanium disulfide 0 1ΣG 1 350
GeCl2 Germanium dichloride 0 1A1 1 264
AsO2 Aresenic dioxide 0 2A1 1 394
OCSe Carbonyl selenide 0 1Σ 1 258
SeO2 Selenium dioxide 0 1A1 1 253
SeO2+ Selenium dioxide cation 1 2A1 1 502
CSe2 Carbon diselenide 0 1A1 1 396
CH3SeCH3 dimethylselenide 0 1A1 1 458
BrCN Cyanogen bromide 0 1Σ 1 249
BrNO Nitrosyl bromide 0 1A' 1 262
OBrO OBrO 0 2B1 1 278
BrOCl BrOCl 0 1A' 1 261
BrOBr Bromine oxide 0 1A1 1 256
COHBr COHBr 0 1A' 1 289
CH2BrF Methane, bromofluoro- 0 1A' 1 459
CH2ClBr Methane, bromochloro- 0 1A' 1 246
CH2Br2 dibromomethane 0 1A1 1 275
C2H3Br vinyl bromide 0 1A' 1 266
C2H5Br Ethyl bromide 0 1A' 1 239
KrF2 Krypton difluoride 0 1ΣG 1 347
B4H10 Tetraborane(10) 0 1A1 1 404
C4 Carbon tetramer 0 3Σg 1 302
C4+ Carbon tetramer cation 1 2Πg 1 276
C4H2 Diacetylene 0 1Σg 1 471
C4H2 Diacetylene 0 1AG 2 32
C4H2+ diacetlyene cation 1 2Πg 1 311
C2H3CCH 1-Buten-3-yne 0 1A' 1 295
C4H4 cyclobutadiene 0 1Ag 1 341
C4H4 cyclobutadiene 0 1A1g 2 30
H2CCCCH2 Butatriene 0 1Ag 1 278
CH2CHCHCH2 1,3-Butadiene 0 1Ag 1 275
CH2CHCHCH2 1,3-Butadiene 0 1A 2 322
CHCCH2CH3 1-Butyne 0 1A' 1 406
CH3CCCH3 2-Butyne 0 1A1' 1 277
CH2CCHCH3 1,2-Butadiene 0 1A' 1 297
C4H6 Cyclobutene 0 1A1 1 300
C4H6 1-Methylcyclopropene 0 1A 1 273
C4H6 Methylenecyclopropane 0 1A1 1 299
C4H6 Bicyclo[1.1.0]butane 0 1A1 1 289
CH3CHCHCH2 methylallyl radical 0 2A" 1 387
CH2CHCH2CH3 1-Butene 0 1A 1 261
CH2C(CH3)CH3 1-Propene, 2-methyl- 0 1A1 1 294
CH3CHCHCH3 2-Butene, (Z)- 0 1A1 1 313
C4H8 methylcyclopropane 0 1A' 1 406
CH3CHCHCH3 2-Butene, (E)- 0 1Ag 1 297
C4H8 cyclobutane 0 1A1 1 529
C(CH3)3 Tert-butyl radical 0 2A" 1 277
CH3CHCH2CH3 2-Butyl radical 0 1A 1 265
CH2CH(CH3)2 Isobutyl radical 0 2A' 1 272
CH3CH(CH3)CH3 Isobutane 0 1A1 1 291
CH3CH2CH2CH3 Butane 0 1Ag 1 259
CH3CH2CH2CH3 Butane 0 1A 2 242
Li3N trilithium nitride 0 1A' 1 436
Li3N trilithium nitride 0 1A1 2 20
C2N2 Cyanogen 0 1Σg 1 560
C2N2+ Cyanogen cation 1 2Πg 1 305
HCCCN Cyanoacetylene 0 1Σ 1 266
HCCCN+ Cyanoacetylene cation 1 2Π 1 305
C3H3N acrylonitrile 0 1A' 1 293
C3H3N+ acrylonitrile cation 1 2A" 1 443
CH3N3 methyl azide 0 1A' 1 449
NH2CCNH2 Diaminoacetylene 0 1A 1 467
NH2CCNH2 Diaminoacetylene 0 1A1 2 185
CH3NHN2+ methyl azide, protonated 1 1A 1 449
C2H5CN ethyl cyanide 0 1A' 1 49
CH5N3 Guanidine 0 1A 1 311
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A1 1 369
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A 2 19
CH3NNCH3 (E)-1,2-Dimethyldiazene 0 1AG 1 383
CH6N3+ guanidinium 1 1A1' 1 312
CH6N3+ guanidinium 1 1A1 2 315
C3H7N Cyclopropylamine 0 1A' 1 289
C2H8N2 Ethylenediamine 0 1Ag 1 287
CH3NHNHCH3 dimethyl hydrazine 0 1A 1 247
CH3CH(NH2)CH3 2-Propanamine 0 1A' 1 284
N(CH3)3 Trimethylamine 0 1A1 1 294
NH2CH2CH2CH3 1-Propanamine 0 1A' 1 240
C3H7NH3+ n-propylamine, protonated 1 1A' 1 1
B2O2 Diboron dioxide 0 1Σg 1 274
CO3-- carbonate -2 1A1' 1 229
CO3 Carbon trioxide 0 1A1 1 391
ONNO NO dimer 0 1Ag 1 137
ONNO NO dimer 0 1A1 2 18
ONNO NO dimer 0 1A 3 19
NO3- nitrate anion -1 1A1' 1 474
NO3 Nitrogen trioxide 0 2A1' 1 260
NO3 Nitrogen trioxide 0 2B2 2 44
NO3 Nitrogen trioxide 0 2B2 3 105
NO3+ nitrogen trioxide cation 1 1A1 1 397
NO3+ nitrogen trioxide cation 1 1A1' 2 271
HCO3- bicarbonate anion -1 1A' 1 45
HNO3 Nitric acid 0 1A' 1 297
NH2NO2 nitramide 0 1A1 1 1
NH2NO2 nitramide 0 1A' 2 449
C2H2O2 Ethanedial 0 1Ag 1 277
C2H2O2+ Ethanedial cation 1 2AG 1 52
H2CO3 Carbonic acid 0 1A1 1 274
H2NO3+ Nitric Acid, Protonated 1 1A1 1 315
CH3COO- acetate anion -1 1A' 1 228
CH3COO- acetate anion -1 2 17
CH3NO2 Methane, nitro- 0 1A' 1 292
NH2COOH Carbamic acid 0 1A' 1 416
NH2COOH Carbamic acid 0 1A 2 407
CH3ONO Methyl nitrite 0 1A' 1 302
H3BO3 Boric acid 0 1A' 1 243
H3CO3+ carbonic acid, protonated 1 1A' 1 315
CH2CHCHO Acrolein 0 1A' 1 291
C3H4O 2-Propyn-1-ol 0 1A' 1 117
C3H4O Cyclopropanone 0 1A1 1 302
C3H4O Methylketene 0 1A' 1 122
C3H4O allenol 0 1A' 1 263
NH2CONH2 Urea 0 1A 1 441
NH2CONH2 Urea 0 1A' 2 345
NH2CONH2 Urea 0 1A1 3 472
NH2CONH2+ Urea cation 1 2A2 1 66
CH3COOH Acetic acid 0 1A' 1 295
CH3OCHO methyl formate 0 1A' 1 292
CHOCH2OH hydroxy acetaldehyde 0 1A' 1 296
C2H4O2 1,3-dioxetane 0 1Ag 1 241
C2H4O2 1,3-dioxetane 0 2 16
NH3COOH+ protonated Carbamic acid 1 1A' 1 446
NH2COOH2+ Carbamic acid, O-protonated 1 1A 1 451
HCOOHH2O Formic acid water dimer 0 1A 1 207
H2OHCOOH Water formic acid dimer 1 0 1A 1 200
H2OHCOOH Water formic acid dimer 2 0 1A 1 209
HOCH2OOH hydroxy methyl peroxide 0 1A 1 34
CH3COCH2 Acetonyl radical 0 2A" 1 448
CH3CONH2 Acetamide 0 1A' 1 293
CH3CHNOH Acetaldoxime 0 1A' 1 312
CH3CHNOH Acetaldoxime 0 1A' 2 445
HCONHCH3 N-methylformamide 0 1A' 1 446
HCONHCH3 N-methylformamide 0 1A' 3 434
C2H5OO ethylperoxy radical 0 2A' 1 282
CH5N2O+ urea, N-protonated 1 1A' 1 446
H2NCOHNH2+ urea, protonated 1 1A' 1 446
CH3COCH3- acetone anion -1 2A' 1 387
CH3COCH3 Acetone 0 1A1 1 287
CH3COCH3 Acetone 0 1A 2 19
CH3COCH3 Acetone 0 3A" 1 42
C3H6O Propylene oxide 0 1A 1 286
C3H6O 2-Propen-1-ol 0 1A 1 407
C3H6O 2-Propen-1-ol 0 1A' 2 15
CH3CH2CHO Propanal 0 1A' 1 310
C3H6O Oxetane 0 1A1 1 438
C3H6O Oxetane 0 1A' 2 426
C2H6O2 1,2-Ethanediol 0 1Ag 1 260
CH3OOCH3 dimethylperoxide 0 1Ag 1 243
CH3OOCH3 dimethylperoxide 0 1A 2 68
HOCH2CH2NH2 monoethanolamine 0 1A' 1 19
HOCH2CH2NH2 monoethanolamine 0 1A 2 19
HOCH2CH2NH2 monoethanolamine 0 1A 3 391
CH3CHOHCH3 Isopropyl alcohol 0 1A 1 286
C3H7OH 1-Propanol 0 1A' 1 262
CH3OC2H5 Ethane, methoxy- 0 1A' 1 444
H2OCH3OCH3 water dimethylether dimer 0 1A 1 185
C2F2 difluoroacetylene 0 1Σg 1 285
CF2O Carbonic difluoride 0 1A1 1 307
BF3- Borane, trifluoro- anion -1 2A1 1 263
BF3- Borane, trifluoro- anion -1 2A1 2 288
BF3 Borane, trifluoro- 0 1A' 1 878
BF3+ boron trifluoride cation 1 2A2' 1 292
BF3+ boron trifluoride cation 1 2B2 2 418
FNO2 Nitryl fluoride 0 1A1 1 467
N2F2 Dinitrogen difluoride, (E)- 0 1Ag 1 279
N2F2 (Z)-Difluorodiazene 0 1A1 1 297
FONO Nitrosyl hypofluorite 0 1A' 1 467
CF3- Trifluoromethyl anion -1 1A1 1 474
CF3 Trifluoromethyl radical 0 2A1 1 296
CF3+ Trifluoromethyl cation 1 1A1' 1 476
FOOF Perfluoroperoxide 0 1A 1 316
NF3- Nitrogen trifluoride anion -1 2A1 1 313
NF3- Nitrogen trifluoride anion -1 2A 2 280
NF3 Nitrogen trifluoride 0 1A1 1 309
NF3+ Nitrogen trifluoride cation 1 2A1 1 310
CHF3 Methane, trifluoro- 0 1A1 1 299
NF3H+ protonated nitrogen trifluoride 1 1A1 1 466
CH2CF2 Ethene, 1,1-difluoro- 0 1A1 1 301
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 0 1A1 1 259
C2H2F2 Ethene, 1,2-difluoro-, (E)- 0 1Ag 1 255
CH3COF Acetyl fluoride 0 1A' 1 297
CH3CHF2 Ethane, 1,1-difluoro- 0 1A' 1 296
C2H4F2 1,2-difluoroethane 0 1Ag 1 197
C2H4F2 1,2-difluoroethane 0 1A 2 197
AlF3 Aluminum trifluoride 0 1A1' 1 905
Al(CH3)3 trimethyl aluminum 0 1A' 1 204
SiF3 Silicon trifluoride radical 0 2A1 1 491
SiF3+ Silicon trifluoride cation 1 1A1' 1 485
SiH(CH3)3 trimethylsilane 0 1A1 1 50
PF3 Phosphorus trifluoride 0 1A1 1 285
P4 Phosphorus tetramer 0 1A1 1 273
P(CH3)3 trimethylphosphine 0 1A1 1 396
SO3- Sulfur trioxide anion -1 2A1 1 285
SO3- Sulfur trioxide anion -1 2A2" 2 284
SO3 Sulfur trioxide 0 1A1' 1 265
SO3+ Sulfur trioxide cation 1 2A2' 1 299
F2SO Thionyl Fluoride 0 1A' 1 401
SF3 Sulfur trifluoride 0 2A' 1 464
SF3 Sulfur trifluoride 0 2B1 2 16
FSSF Difluorodisulfane 0 1A 1 295
S2F2 Thio-thionyl fluoride 0 1A' 1 314
HSO3 HOSO2 0 2A 1 290
H2SO3 Sulfurous acid 0 1A' 1 16
H2SO3 Sulfurous acid 0 1A' 2 400
NH2CSNH2 Thiourea 0 1A 1 256
C3H6S Thietane 0 1A' 1 281
C3H6S Thiirane, methyl- 0 1A 1 262
CH3CSCH3 Thioacetone 0 1A1 1 337
CH3SOCH3 Dimethyl sulfoxide 0 1A' 1 270
CH2SHCH2SH 1,2-Ethanedithiol 0 1Ag 1 250
CH3SSCH3 Disulfide, dimethyl 0 1A 1 279
CH3CHSHCH3 2-Propanethiol 0 1A' 1 243
C3H7SH 1-Propanethiol 0 1A' 1 242
CH3SCH2CH3 Ethane, (methylthio)- 0 1A' 1 229
COFCl Carbonic chloride fluoride 0 1A' 1 288
ClNO2 Nitryl chloride 0 1A1 1 281
ClONO chlorine nitrite 0 1A' 1 450
ClO3- chlorate anion -1 1A1 1 225
ClO2F Chloryl fluoride 0 1A' 1 1
ClF3 Chlorine trifluoride 0 1A1' 1 515
ClF3 Chlorine trifluoride 0 1A1 2 600
C2Cl2 dichloroacetylene 0 1Σg 1 254
C2Cl2+ dichloroacetylene cation 1 2ΠU 1 306
CCl2O Phosgene 0 1A1 1 283
AlF2Cl Aluminum chloride difluoride 0 1A1 1 257
ClOOCl Dichlorine dioxide 0 1A 1 61
Na2Cl2 Disodium dichloride 0 1Ag 1 224
Cl2CS Thiophosgene 0 1A1 1 375
BCl3 Borane, trichloro- 0 1A1' 1 279
AlFCl2 Aluminum dichloride fluoride 0 1A1 1 260
CCl3- Trichloromethyl anion -1 1A1 1 280
CCl3 Trichloromethyl radical 0 2A1 1 244
CCl3+ Trichloromethyl cation 1 1A1' 1 302
SOCl2 thionyl chloride 0 1A' 1 290
NCl3 nitrogen trichloride 0 1A1 1 252
AlCl3 Aluminum trichloride 0 1A1' 1 263
SiCl3 trichlorosilyl radical 0 2A1 1 242
SiCl3+ trichlorosilyl cation 1 1A1' 1 272
PCl3 Phosphorus trichloride 0 1A1 1 286
S2Cl2 Disulfur dichloride 0 1A 1 243
CHF2Cl difluorochloromethane 0 1A' 1 260
HClO3 Chloric Acid 0 1A' 1 271
HClO3 Chloric Acid 0 1A 2 222
CHFCl2 fluorodichloromethane 0 1A' 1 278
CHCl3 Chloroform 0 1A1 1 278
CDCl3 trichloromethane-d 0 1A1 1 340
SiHCl3 Trichlorosilane 0 1A1 1 279
CH2CCl2 Ethene, 1,1-dichloro- 0 1A1 1 281
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 0 1A1 1 281
CHClCHCl Ethene, 1,2-dichloro-, (E)- 0 1Ag 1 259
CH3COCl Acetyl Chloride 0 1A' 1 280
CH2ClCHO chloroacetaldehyde 0 1A 1 269
CH2ClCHO chloroacetaldehyde 0 1A' 2 243
CH2ClCH2OH 2-Chloroethanol 0 1A' 1 448
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 0 1A' 1 446
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 0 1A 2 446
CH3CHFCl Ethane, 1-chloro-1-fluoro- 0 1A 1 247
CH3CHCl2 Ethane, 1,1-dichloro- 0 1A' 1 273
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1Ag 1 251
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1A 2 398
C3H5Cl 1-Propene, 3-chloro- 0 1A 1 249
C3H5Cl 1-chloro-1-propene(Z) 0 1A' 1 269
C3H5Cl 1-chloro-1-propene(E) 0 1A' 1 270
CH2ClCH2OH2+ 2-chloroethanol, protonated 1 1A 1 448
CH3CHClCH3 Propane, 2-chloro- 0 1A' 1 341
CH2ClCH2CH3 Propane, 1-chloro- 0 1A' 1 232
CH2ClCH2CH3 Propane, 1-chloro- 0 1A 2 217
ScF3 Scandium trifluoride 0 1A1' 1 378
GaF3 Gallium trifluoride 0 1A1' 1 333
GaCl3 Gallium trichloride 0 1A1' 1 343
AsF3 Arsenic trifluoride 0 1A1 1 256
AsCl3 Arsenous trichloride 0 1A1 1 440
As4 Arsenic tetramer 0 1A1 1 338
As(CH3)3 trimethyl arsine 0 1A1 1 202
SeO3 selenium trioxide 0 1A1' 1 331
SeO3 selenium trioxide 0 1A1 2 21
SeOCl2 selenium oxychloride 0 1A' 1 223
BrONO Bromine nitrite 0 1A' 1 264
BrONO Bromine nitrite 0 1A' 2 29
BrF3 Bromine trifluoride 0 1A1 1 251
COBr2 Carbonic dibromide 0 1A1 1 278
BBr3 Boron tribromide 0 1A1' 1 335
NBr3 Nitrogen Tribromide 0 1A1 1 388
PBr3 Phosphorus tribromide 0 1A1 1 349
CHBrF2 Methane, bromodifluoro- 0 1A' 1 272
CHFClBr fluorochlorobromomethane 0 1A 1 459
CHBrCl2 Methane, bromodichloro- 0 1A' 1 279
CHClBr2 Methane, dibromochloro- 0 1A' 1 279
CHBr3 bromoform 0 1A1 1 265
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1Ag 1 254
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1A 2 16
CH3CHBrCH3 i-propyl bromide 0 1A' 1 262
CH3CH2CH2Br n-propyl bromide 0 1A' 1 262
C5H5 cyclopentadienyl radical 0 2E1" 1 182
C5H5 cyclopentadienyl radical 0 2B1 2 335
C5H5- cylopentadienyl anion -1 1A1' 1 246
C5H6 1-Buten-3-yne, 2-methyl- 0 1A' 1 234
C5H6 1,3-Cyclopentadiene 0 1A1 1 267
C5H6 3-Penten-1-yne, (Z)- 0 1A' 1 238
C5H6 3-Penten-1-yne, (E)- 0 1A' 1 235
C5H6 Bicyclo[2.1.0]pent-2-ene 0 1A' 1 255
C5H6 Cyclopropylacetylene 0 1A' 1 249
C5H7 cyclopentenyl radical 0 2A2 1 283
C5H7 1,3-pentadienyl radical 0 2B1 1 54
C5H8 1,3-Butadiene, 2-methyl- 0 1A' 1 226
C5H8 Cyclopentene 0 1A' 1 258
C5H8 1,4-Pentadiene 0 1A 1 263
C5H8 1,2-Pentadiene 0 1A' 1 229
C5H8 2,3-Pentadiene 0 1A 1 226
C5H8 1,2-Butadiene, 3-methyl- 0 1A1 1 235
C5H8 1-pentyne 0 1A' 1 278
C5H8 Ethenylcyclopropane 0 1A' 1 406
C5H8 Cyclobutane, methylene- 0 1A' 1 255
C5H8 1,3-Pentadiene, (Z)- 0 1A' 1 316
C5H8 1,3-Pentadiene, (E)- 0 1A' 1 240
C5H8 Spiropentane 0 1A1 1 240
C5H8 Bicyclo[2.1.0]pentane 0 1A' 1 265
CH2CHCH2CH2CH3 1-pentene 0 1A 1 219
CH2CHCH2CH2CH3 1-pentene 0 1A 2 227
C5H10 Cyclopentane 0 1A 1 217
C5H10 2-Butene, 2-methyl- 0 1A' 1 240
C5H10 1-Butene, 2-methyl- 0 1A 1 229
C5H10 2-Pentene, (Z)- 0 1A 1 231
C5H10 2-Pentene, (E)- 0 1A' 1 227
C5H10 Cyclopropane, 1,1-dimethyl- 0 1A1 1 252
C5H11 2-Methylbut-2-yl radical 0 1A 1 238
C5H12 Butane, 2-methyl- 0 1A 1 239
C5H12 Pentane 0 1A1 1 245
C5H12 Propane, 2,2-dimethyl- 0 1A1 1 233
C3H2N2 Malononitrile 0 1A1 1 277
CH2N4 1H-Tetrazole 0 1A' 1 397
C3H3N2- imidizolyl anion -1 1A1 1 392
C3H3N2 imidazolyl radical 0 2B1 1 411
C2H3N3 1H-1,2,4-Triazole 0 1A' 1 245
C4H4N- pyrrolide anion -1 1A1 1 392
C4H4N pyrrolide radical 0 2A2 1 418
C3H4N2 1H-Pyrazole 0 1A' 1 238
C3H4N2 1H-Imidazole 0 1A' 1 508
C3H4N2 4H-Imidazole 0 1A' 1 463
C3H4N2 2H-Imidazole 0 1A1 1 32
C4H5N Pyrrole 0 1A1 1 252
C4H5N (E)-2-Butenenitrile 0 1A' 1 239
C4H5N (Z)-2-Butenenitrile 0 1A' 1 249
C4H5N Cyclopropanecarbonitrile 0 1A' 1 246
C4H5N 3H-pyrrole 0 1A' 1 27
C4H5N 2H-pyrrole 0 1A' 1 28
C4H6N+ pyrrole, protonated 1 1A1 1 449
C4H6N+ pyrrole, alpha-protonated 1 1A' 1 447
C3H6N2 3-Aminopropionitrile 0 1A' 1 235
CH3CH(CH3)CN Propanenitrile, 2-methyl- 0 1A' 1 401
CH3CH2CH2CN Butanenitrile 0 1A' 1 400
C4H9N Pyrrolidine 0 1A' 1 262
C4H9N Cyclobutylamine 0 1A' 1 233
C3H10N2 1,2-Diaminopropane 0 1A 1 231
C(CH3)3NH2 2-Propanamine, 2-methyl- 0 1A 1 228
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 0 1A 1 226
C(NH2)H2CH2CH2CH3 1-Butanamine 0 1A' 1 240
NH(C2H5)2 diethylamine 0 1A' 1 431
CH3C(NH2)HCH2CH3 2-Butanamine 0 1A 1 232
NC4H12+ tetramethyl ammonium cation 1 1A1 1 341
C3O2 Carbon suboxide 0 1ΣG 1 237
C3O2 Carbon suboxide 0 1A1 2 39
C3O2+ Carbon suboxide cation 1 2ΠU 1 316
BeCO3 Beryllium Carbonate 0 1A1 1 449
N2O3 Dinitrogen trioxide 0 1A' 1 271
ONONO Nitrosyl nitrite 0 1A1 1 362
HOONO2 peroxy nitric acid 0 1A 1 351
C3H2O2 Propiolic acid 0 1A' 1 348
CHOCOOH oxo acetic acid 0 1A' 1 271
C3H3NO Isoxazole 0 1A' 1 251
C3H3NO Oxazole 0 1A' 1 399
CH3C(O)OO acetyl peroxy radical 0 1A' 1 38
CH3NO3 Methyl nitrate 0 1A' 1 248
C4H4O Furan 0 1A1 1 252
C4H4O+ Furan cation 1 1A1 1 45
C3H4O2 β–Propiolactone 0 1A' 1 256
C3H4O2 Methyl glyoxal 0 1A' 1 326
C3H4O2 2-Propenoic acid 0 1A' 1 240
C3H4O2 propanedial 0 1A 1 221
C3H4O2 propenalol 0 1A' 1 222
HOCHCCHOH allenediol 0 1A 1 324
HOCH2COOH Hydroxyacetic acid 0 1A 1 263
HOCH2COOH Hydroxyacetic acid 0 1A 2 20
C2H4O3 trioxolane124 0 1A 1 205
C2H4O3 1,2,3-trioxolane 0 1A' 1 350
CH2CHCONH2 Acrylamide 0 1A 1 233
CH3OCH2CN Methoxyacetonitrile 0 1A' 1 464
CH3OCH2CN Methoxyacetonitrile 0 1A 2 454
H2NCH2COOH Glycine 0 1A' 1 248
CH2CHOCHCH2 Vinyl ether 0 1A1 1 239
CH2CHOCHCH2 Vinyl ether 0 1A 2 313
C4H6O Cyclobutanone 0 1A1 1 259
C4H6O Furan, 2,3-dihydro- 0 1A 1 230
C4H6O Furan, 2,5-dihydro- 0 1A1 1 221
CHOCHCHCH3 2-Butenal 0 1A' 1 248
C4H6O cis-2-butenal 0 1A 1 228
CH3CH2COOH Propanoic Acid 0 1A' 1 345
CH3COOCH3 methyl acetate 0 1A' 1 281
HCOOC2H5 Ethyl formate 0 1A' 1 262
C2H6N2O Urea, methyl- 0 1A 1 228
C3H6O2 1,3-Dioxolane 0 1A 1 128
C3H6O2 1,3-Dioxolane 0 1A' 2 17
C3H6O2 1,3-Dioxolane 0 1A 3 144
C3H7NO dimethylformamide 0 1A' 1 243
C3H7NO dimethylformamide 0 1A 2 32
C3H7NO dimethylformamide 0 1A' 3 19
C3H7NO Propanamide 0 1A' 1 232
CHOCH(CH3)CH3 Propanal, 2-methyl- 0 1A' 1 231
CH3COCH2CH3 2-Butanone 0 1A' 1 91
CH3COCH2CH3 2-Butanone 0 1A 2 176
C2H3OC2H5 Ethene, ethoxy- 0 1A 1 229
C4H8O Furan, tetrahydro- 0 1A 1 266
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 0 1A 1 230
CHOCH2CH2CH3 Butanal 0 1A' 1 236
C4H8O Cyclobutanol 0 1A' 1 262
C3H8O2 Propylene glycol 0 1A 1 227
C3H8O2 Methane, dimethoxy- 0 1A 1 152
C3H8O2 Methane, dimethoxy- 0 1A1 2 137
C3H8O2 1,3-Propanediol 0 1A1 1 228
C3H8O2 1,3-Propanediol 0 1A 2 38
C3H8O2 Hydroperoxide, 1-methylethyl 0 1A 1 231
C4H10O Ethoxy ethane 0 1A1 1 233
C4H10O 1-Butanol 0 1A' 1 362
C4H10O 1-Butanol 0 1A 2 18
C4H10O+ 1-Butanol cation 1 1A' 1 12
C4H10O Ethanol, 1,1-dimethyl- 0 1A' 1 88
C4H10O Ethanol, 1,1-dimethyl- 0 1A 2 180
C4H10O 1-Propanol, 2-methyl- 0 1A 1 257
C4H10O Methyl propyl ether 0 1A 1 228
C4H10O Propane, 2-methoxy- 0 1A' 1 227
C4H10O 2-Butanol, (.+/-.)- 0 1A 1 229
FNO3 Fluorine nitrate 0 1A' 1 248
BF4- tetrafluoroboron anion -1 1A1 1 233
CF4 Carbon tetrafluoride 0 1A1 1 255
F3NO Nitrogen trifluoride oxide 0 1A1 1 246
C2HF3 Trifluoroethylene 0 1A' 1 253
C2HF3+ Trifluoroethylene cation 1 2A" 1 292
CF3OH trifluoromethanol 0 1A' 1 341
CH3CF3 Ethane, 1,1,1-trifluoro- 0 1A1 1 252
NH3BF3 Amminetrifluoroboron 0 1A1 1 467
MgCO3 Magnesium Carbonate 0 1A1 1 449
SiF4 Silicon tetrafluoride 0 1A1 1 240
SiH3CCl3 (trichloromethyl)silane 0 1A1 1 453
Si(CH3)4 tetramethylsilane 0 1A1 1 227
PO4--- phosphate -3 1A1 1 221
F3PO Phosphoryl fluoride 0 1A1 1 244
PF3CH2 phosphorane, trifluoromethylene- 0 1A' 1 429
CF3PH2 phosphine, (trifluoromethyl)- 0 1A' 1 401
H3PO4 Phosphoric Acid 0 1A 1 282
SO4-- sulfate -2 1A1 1 224
SO2F2 Sulfuryl fluoride 0 1A1 1 315
SF4 Sulfur tetrafluoride 0 1A1 1 262
HSO4- bisulfate anion -1 1A' 1 343
HSO3F Fluorosulfonic acid 0 1A 1 229
H2SO4 Sulfuric acid 0 1A 1 277
C4H4S Thiophene 0 1A1 1 240
CH5N3S Hydrazinecarbothioamide 0 1A 1 217
CH2CHSCHCH2 Divinyl sulfide 0 1A 1 228
C4H6S Thiophene, 2,3-dihydro- 0 1A 1 225
C4H6S Thiophene, 2,5-dihydro- 0 1A1 1 258
C2H6O2S Dimethyl sulfone 0 1A1 1 239
CH3SSSCH3 dimethyl trisulfide 0 1A 1 251
C4H8S Thiophene, tetrahydro- 0 1A 1 225
C3H8S2 1,3-Propanedithiol 0 1A1 1 226
C(CH3)3SH 2-Propanethiol, 2-methyl- 0 1A' 1 91
C2H5SC2H5 Diethyl sulfide 0 1A1 1 228
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 0 1A 1 219
CH3CH(SH)CH2CH3 2-Butanethiol 0 1A 1 220
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 0 1A 1 208
ClONO2 Chlorine nitrate 0 1A' 1 271
ClO4- perchlorate anion -1 1A1 1 225
CF3Cl Methane, chlorotrifluoro- 0 1A1 1 251
ClFO3 Perchloryl fluoride 0 1A1 1 236
ClOF3 Chlorine trifluoride oxide 0 1A' 1 441
CF2Cl2 difluorodichloromethane 0 1A1 1 282
CFCl3 Trichloromonofluoromethane 0 1A1 1 246
SO2Cl2 Sulfuryl chloride 0 1A1 1 244
CCl4 Carbon tetrachloride 0 1A1 1 260
Cl3PO Phosphoryl chloride 0 1A1 1 236
SiCl4 Silane, tetrachloro- 0 1A1 1 239
HClO4 perchloric acid 0 1A 1 373
CHClCCl2 Trichloroethylene 0 1A' 1 238
CHCl2CHO dichloroacetaldehyde 0 1A 1 267
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 0 1A' 1 269
CH3CFCl2 1,1-Dichloro-1-fluoroethane 0 1A' 1 34
CH3CCl3 Ethane, 1,1,1-trichloro- 0 1A1 1 239
CH2ClCHCl2 1,1,2-trichloroethane 0 1A 1 234
SiCl3CH3 methyltrichlorosilane 0 1A1 1 329
C3H5ClO Oxirane, (chloromethyl)- 0 1A 1 222
CH2ClCHClCH3 Propane, 1,2-dichloro- 0 1A 1 227
CH3CCl2CH3 Propane, 2,2-dichloro- 0 1A1 1 235
CH2CHCHClCH3 1-Butene, 3-chloro- 0 1A 1 224
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A' 1 410
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A 2 7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 0 1A 1 223
CH2CClCH2CH3 1-Butene, 2-chloro- 0 1A' 1 222
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 0 1A' 1 221
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 0 1A' 1 221
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 0 1A' 1 223
CHClCHCH2CH3 (E)-1-Chloro-1-butene 0 1A 1 220
CH3CHClCH2CH3 Butane, 2-chloro- 0 1A 1 228
CH2ClCH2CH2CH3 Butane, 1-chloro- 0 1A' 1 225
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 0 1A1 1 227
CaCO3 Calcium Carbonate 0 1A1 1 212
CaCO3 Calcium Carbonate 0 1A' 2 18
TiF4 Titanium tetrafluoride 0 1A1 1 402
TiCl4 Titanium tetrachloride 0 1A1 1 193
GeF4 Germanium tetrafluoride 0 1A1 1 208
GeCl4 Germanium Tetrachloride 0 1A1 1 264
H2SeO4 Selenic acid 0 1A 1 322
BrONO2 Bromine nitrate 0 1A' 1 409
CF3Br Bromotrifluoromethane 0 1A1 1 223
CBrClF2 Methane, bromochlorodifluoro- 0 1A' 1 252
CBrCl3 Methane, bromotrichloro- 0 1A1 1 255
CBr2F2 Methane, dibromodifluoro- 0 1A' 1 281
CFBr3 fluorotribromomethane 0 1A1 1 425
CBr4 Carbon tetrabromide 0 1A1 1 225
SiBr4 Silicon tetrabromide 0 1A1 1 1
CHBrCF2 1-Bromo-2,2-difluoroethylene 0 1A' 1 34
CH3CBr3 1,1,1-tribromoethane 0 1A1 1 310
CF3I trifluoroiodomethane 0 1A1 1 35
C6H2 hexatriyne 0 1Σg 1 411
C6H4 Benzyne 0 1A1 1 247
C6H4 (Z)-Hexa-1,5-diyne-3-ene 0 1A1 1 226
C6H4 (E)-Hexa-1,5-diyne-3-ene 0 1Ag 1 222
C6H5- phenyl anion -1 1A1 1 338
C6H5 phenyl 0 2A1 1 251
C6H6 Benzene 0 1A1g 1 242
C6H6 Hexa-1,5-diene-3-yne 0 1Ag 1 445
C6H6 2,4-Hexadiyne 0 1A1' 1 199
C6H6 2,4-Hexadiyne 0 1A1G 2 18
C6H6 2,4-Hexadiyne 0 1A1 3 1
C6H6 Trimethylenecycopropane 0 1A' 1 380
C6H6 1,2,4,5-Hexatetraene 0 1Ag 1 19
C6H6 Fulvene 0 1A1 1 234
C6H8 1,3-Cyclohexadiene 0 1A 1 229
C6H8 1,3-Cyclohexadiene 0 1A 2 2
C6H8 1,4-Cyclohexadiene 0 1Ag 1 245
C6H8 Bicyclo[3.1.0]hex-2-ene 0 1A 1 213
C6H8 (E)-hexa-1,3,5-triene 0 1Ag 1 218
C6H8 Bicyclo[2.1.1]hex-2-ene 0 1A1 1 213
C6H8 3-Methylenecyclopentene 0 1A 1 212
C6H8 (Z)-hexa-1,3,5-triene 0 1A1 1 219
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 0 1Ag 1 250
C6H8 (Z)-hexa-2,3,4-triene 0 1A1 1 213
C6H8 (E)-hexa-2,3,4-triene 0 1A' 1 437
C6H10 cyclohexene 0 1A 1 225
C6H10 1,5-Hexadiene 0 1Ag 1 416
C6H10 1-Hexyne 0 1A' 1 219
C6H10 Cyclopentene, 1-methyl- 0 1A 1 213
C6H10 2-Hexyne 0 1A' 1 215
C6H10 1-Butyne, 3,3-dimethyl- 0 1A1 1 214
C6H10 3-Hexyne 0 1A1 1 181
C6H10 3-Hexyne 0 1A 2 1
C6H10 Cyclopentene, 3-methyl- 0 1A 1 218
C6H10 Cyclopentene, 4-methyl- 0 1A 1 215
C6H10 2,4-Hexadiene, (E,Z)- 0 1A' 1 216
C6H10 2,4-Hexadiene, (E,E)- 0 1Ag 1 218
C6H10 2,4-Hexadiene, (Z,Z)- 0 1A' 1 214
C6H10 1,4-Hexadiene, (Z)- 0 1A 1 216
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' 1 217
C6H10 Bicyclo[3.1.0]hexane 0 1A' 1 253
C6H12 Cyclopentane, methyl- 0 1A 1 212
C6H12 Cyclohexane 0 1A1g 1 223
C6H12 Cyclohexane 0 1A 2 237
C6H12 2,3-dimethylbut-1-ene 0 1A' 1 376
C6H12 2,3-dimethyl-but-2-ene 0 1A 1 227
C6H12 hex-1-ene 0 1A' 1 412
C6H12 (E)-3-methylpent-2-ene 0 1A 1 214
C6H12 3-methylenepentane 0 1A 1 84
C6H12 (Z)-3-methylpent-2-ene 0 1A 1 210
C6H12 cis-1,3-dimethylcyclobutane 0 1A1 1 45
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1Ag 1 46
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1A' 2 286
C6H12 (E)-2-Hexene 0 1A' 1 33
C6H12 (E)-2-Hexene 0 1A 2 220
C6H12 (E)-2-Hexene 0 1A' 3 12
C6H12 Ethylcyclobutane 0 1A 1 212
C6H12 (Z)-hex-3-ene 0 1A 1 354
C6H12 (Z)-hex-2-ene 0 1A 1 25
C6H12 (Z)-hex-2-ene 0 1A 2 270
C6H12 (E)-hex-3-ene 0 1AG 1 19
C6H12 cis-1,2-dimethylcyclobutane 0 1A' 1 45
C6H12 cis-1,2-dimethylcyclobutane 0 1A 2 18
C6H12 (1R,2R)-1,2-dimethylcyclobutane 0 1A 1 45
C4H6(CH3)2 dimethylcyclobutane 0 1A' 2 222
C6H14 Butane, 2,2-dimethyl- 0 1A' 1 222
C6H14 Butane, 2,3-dimethyl- 0 1Ag 1 252
C6H14 Pentane, 3-methyl- 0 1A' 1 219
C6H14 Pentane, 2-methyl- 0 1A 1 219
C6H14 Hexane 0 1Ag 1 225
C4N2 2-Butynedinitrile 0 1Σg 1 232
C4H2N2 Fumaronitrile 0 1Ag 1 408
C2H2N4 sym-tetrazine 0 1Ag 1 244
C3H3N3 1,3,5-Triazine 0 1A1' 1 198
CH3N5 5-Aminotetrazole 0 1A 1 214
C4H4N2 Succinonitrile 0 1Ag 1 234
C4H4N2 Pyridazine 0 1A1 1 231
C4H4N2 1,3-Diazine 0 1A1 1 227
C4H4N2 Pyrazine 0 1Ag 1 276
C2H4N4 1H-Tetrazole, 5-methyl- 0 1A' 1 221
C2H4N4 1H-Tetrazole, 1-methyl- 0 1A' 1 191
C2H4N4 2H-Tetrazole, 2-methyl- 0 1A 1 214
C5H5N Pyridine 0 1A1 1 239
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 0 1A' 1 231
B3N3H6 borazine 0 1A1' 1 242
C5H6N+ Pyridinium 1 1A1 1 427
C4H6N2 1H-Imidazole, 2-methyl- 0 1A' 1 212
C5H7N 1H-Pyrrole, 1-methyl- 0 1A 1 209
C5H7N Cyclobutanecarbonitrile 0 1A' 1 235
C5H7N (E)-3-Pentenenitrile 0 1A 1 219
C5H7N (Z)-2-Pentenenitrile 0 1A 1 215
C5H7N (E)-2-Pentenenitrile 0 1A' 1 216
C5H9N Pentanenitrile 0 1A' 1 221
C5H9N Propanenitrile, 2,2-dimethyl- 0 1A1 1 219
C5H9N 1,2,3,6-Tetrahydropyridine 0 1A 1 207
C5H9N Butanenitrile, 2-methyl- 0 1A 1 215
C5H11N Piperidine 0 1A' 1 187
C5H11N Piperidine 0 1A' 2 215
C5H11N Cyclopentanamine 0 1A' 1 215
C4H12N2 2-Methyl-1,2-propanediamine 0 1A' 1 213
C4H12N2 1,2-Butanediamine 0 1A 1 212
Li2CO3 Lithium Carbonate 0 1A1 1 1
C2O4-- oxalate anion -2 1Ag 1 70
C2O4-- oxalate anion -2 1A1 2 240
N2O4 Dinitrogen tetroxide 0 1Ag 1 228
C2H2O4 Oxalic Acid 0 1Ag 1 437
C2H3NO3 Oxamic acid 0 1A' 1 250
C2H3NO3 Oxamic acid 0 1A' 2 220
C4H4O2 2-Oxetanone, 4-methylene- 0 1A 1 212
C2H4CO3 Ethylene carbonate 0 1A1 1 387
C2H4CO3 Ethylene carbonate 0 1A 2 380
C2H4N2O2 Oxalamide 0 1Ag 1 245
C2H4O4 Formic acid dimer 0 1AG 1 361
C4H5NO Isoxazole, 5-methyl- 0 1A 1 213
C4H5NO 3-Methylisoxazole 0 1A 1 214
C2H5NO3 Nitric acid, ethyl ester 0 1A' 1 345
C5H6O 2-methylfuran 0 1A 1 26
C5H6O 2-methylfuran 0 1A' 2 291
C5H6O 3-Methylfuran 0 1A' 1 296
C4H6O2 2-Propenoic acid, methyl ester 0 1A 1 212
C4H6O2 γ–Butyrolactone 0 1A 1 212
C4H6O2 Crotonic Acid 0 1A' 1 298
C4H6O2 2,3-Butanedione 0 1Ag 1 237
C4H6O2 2,3-Butanedione 0 1A 2 43
C4H6O2 2,3-Butanedione 0 1Ag 3 41
C3H6O3 1,3,5-Trioxane 0 1A1 1 231
C2H6N2O2 Dimethylnitroamine 0 1A 1 210
C2H6N2O2 (E)-Azodioxymethane 0 1Ag 1 223
C2H6N2O2 (E)-Azodioxymethane 0 1AG 2 19
C4H7NO Methacrylamide 0 1A 1 212
C4H7NO 2-Pyrrolidinone 0 1A 1 247
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 0 1A' 1 218
C4H7NO Ethoxyacetonitrile 0 1A' 1 317
HCONH2CN2H4 formamide aminomethanimine dimer 0 1A 1 167
NH2COOC2H5 Urethane 0 1A 1 217
CH3CH(NH2)COOH Alanine 0 1A 1 222
NH2CH2CH2COOH β–alanine 0 1A 1 224
CH3NHCH2COOH Sarcosine 0 1A 1 229
CH3CH(CH3)ONO Iso-propyl nitrite 0 1A 1 213
C3H7ONO Propyl nitrite 0 1A' 1 233
C3H7ONO Propyl nitrite 0 1A 2 278
C5H8O 2H-Pyran, 3,4-dihydro- 0 1A 1 217
C5H8O Cyclopentanone 0 1A 1 397
C5H8O Methyl cyclopropyl ketone 0 1A' 1 379
C5H8O Furan, 2,3-dihydro-5-methyl- 0 1A 1 215
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 0 1A 1 447
C4H8O2 1,4-Dioxane 0 1Ag 1 219
C4H8O2 Ethyl acetate 0 1A' 1 24
C4H8O2 Ethyl acetate 0 1A' 2 396
C4H8O2 1,3-Dioxolane, 2-methyl- 0 1A 1 212
C4H8O2 1,3-Dioxane 0 1A' 1 249
C4H8O2 1,3-Dioxane 0 1A 2 1
N(CH3)2CONH2 Urea, N,N-dimethyl- 0 1A 1 213
NH2CONHC2H5 Urea, ethyl- 0 1A 1 212
C4H8O2 Ethene, 1,1-dimethoxy- 0 1A1 1 212
C3H8O3 1,2,3-Propanetriol 0 1A 1 212
C4H9NO Butanamide 0 1A 1 212
C4H9NO Propanamide, 2-methyl- 0 1A 1 211
C5H10O 2-methylbutyraldehyde 0 1A 1 401
C5H10O 3-Pentanone 0 1A1 1 232
C5H10O Cyclopentanol 0 1A 1 213
C5H10O 2-Pentanone 0 1A' 1 82
C5H10O 2-Pentanone 0 1A 2 120
C5H10O Pentanal 0 1A' 1 223
C5H10O 2H-Pyran, tetrahydro- 0 1A' 1 219
C5H10O 2-Butanone, 3-methyl- 0 1A 1 209
C5H10O Oxetane, 3,3-dimethyl- 0 1A' 1 212
C4H10O2 1,3-Butanediol 0 1A 1 216
C4H10O2 1,4-Butanediol 0 1Ag 1 222
C4H10O2 Ethane, 1,2-dimethoxy- 0 1Ag 1 218
C4H10O2 1,1-Dimethoxyethane 0 1A' 1 214
C4H11NO Diethylhydroxylamine 0 1A' 1 214
C5H12O 1-Pentanol 0 1A' 1 220
C5H12O 1-Butanol, 3-methyl- 0 1A' 1 217
C5H12O 1-Butanol, 2-methyl- 0 1A 1 214
C5H12O 3-Pentanol 0 1A 1 216
C5H12O 2-Butanol, 3-methyl- 0 1A 1 213
C5H12O Butane, 1-methoxy- 0 1A' 1 215
C5H12O Propane, 1-ethoxy- 0 1A' 1 219
C5H12O Propane, 2-methoxy-2-methyl- 0 1A' 1 215
C5H12O 2-Pentanol 0 1A 1 212
CF3CN Acetonitrile, trifluoro- 0 1A1 1 231
CF3CN+ Acetonitrile, trifluoro- cation 1 2A' 1 46
B2F4 Diboron tetrafluoride 0 1AG 1 149
B2F4 Diboron tetrafluoride 0 1A1 2 90
B2F4 Diboron tetrafluoride 0 1A 3 37
C2F4 Tetrafluoroethylene 0 1Ag 1 236
C2F4+ Tetrafluoroethylene cation 1 2B3u 1 44
CF3OF Trifluoromethylhypofluorite 0 1A' 1 418
CF3CHO trifluoroacetaldehyde 0 1A' 1 258
CHF2CHF2 1,1,2,2-tetrafluoroethane 0 1AG 1 332
CF3CH2F 1,1,1,2-tetrafluoroethane 0 1A' 1 230
CF3COOH trifluoroacetic acid 0 1A' 1 319
Na2CO3 Sodium Carbonate 0 1A1 1 330
PF5 Phosphorus pentafluoride 0 1A1' 1 223
MgSO4 Magnesium Sulfate 0 1A1 1 1
SF5 Sulfur pentafluoride 0 2A1 1 386
SF5 Sulfur pentafluoride 0 2A' 2 16
SF5+ pentafluoro sulfur cation 1 1A1' 1 453
C3H4O2S 2H-Thiete-1,1-dioxide 0 1A' 1 206
C2H4N2S2 Ethanedithioamide 0 1AG 1 443
C2H4N2S2 Ethanedithioamide 0 1A 2 2
C3H4S3 1,3-Dithiolane-2-thione 0 1A 1 204
C4H5NS 4-Methylthiazole 0 1A 1 202
C5H6S Thiophene, 2-methyl- 0 1A' 1 204
C5H6S Thiophene, 3-methyl- 0 1A' 1 208
C4H6OS Dihydro-3-(2H)-thiophenone 0 1A 1 206
C4H6OS Dihydro-2-(3H)-thiophenone 0 1A 1 206
C4H6OS Vinyl sulfoxide 0 1A' 1 235
C4H6OS 4,5-dihydrothiophene-3-ol 0 1A 1 64
C4H6OS 2,5-dihydrothiophene-3-ol 0 1A 1 64
C4H6OS 4,5-dihydrothiophene-2-ol 0 1A 1 64
C4H6OS 2,3-dihydrothiophene-2-ol 0 1A 1 64
CH6N4S Carbonothioic dihydrazide 0 1A 1 202
C2H6O3S Sulfurous acid, dimethyl ester 0 1A' 1 207
C3H6S3 1,3,5-Trithiane 0 1A1 1 1
C3H6S3 Carbonotrithioic acid, dimethyl ester 0 1A1 1 206
C4H8OS s-Ethyl thioacetate 0 1A 1 203
C3H8O2S (Methylsulphonyl)ethane 0 1A 1 206
C5H10S 2H-Thiopyran, tetrahydro- 0 1A' 1 237
C5H10S Cyclopentanethiol 0 1A 1 206
C5H10S Thiophene, tetrahydro-2-methyl- 0 1A 1 206
C5H10S Thiophene, tetrahydro-3-methyl- 0 1A 1 204
C5H10S 3-Ethylthio-1-propene 0 1A' 1 205
C4H10OS Diethyl sulfoxide 0 1A 1 202
C4H10S2 1,4-Butanedithiol 0 1Ag 1 208
C5H12S 1-Pentanethiol 0 1A' 1 206
C5H12S 1-Butanethiol, 3-methyl- 0 1A' 1 204
C5H12S Butane, 1-(methylthio)- 0 1A' 1 203
C5H12S 1-Propanethiol, 2,2-dimethyl- 0 1A' 1 150
C5H12S 2-Butanethiol, 2-methyl- 0 1A 1 203
C5H12S 1-Butanethiol, 2-methyl- 0 1A 1 203
C5H12S 2-Butanethiol, 3-methyl- 0 1A 1 204
C5H12S Ethyl propyl sulfide 0 1A' 1 203
C5H12S Propane, 2-(ethylthio)- 0 1A' 1 204
C5H12S Propane, 2-methyl-2-(methylthio)- 0 1A' 1 207
ClCOClCO Oxalyl chloride 0 1AG 1 446
ClF5 chlorinepentafluoride 0 1A1 1 243
ClF5 chlorinepentafluoride 0 1A1' 2 21
CF2CCl2 difluorodichloroethylene 0 1A1 1 449
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 0 1A1 1 449
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 0 1AG 1 449
B2Cl4 Diboron tetrachloride 0 1A1 1 428
B2Cl4 Diboron tetrachloride 0 1A 2 19
C2Cl4 Tetrachloroethylene 0 1Ag 1 224
PCl5 Phosphorus pentachloride 0 1A1' 1 227
CCl3CHO trichloroacetaldehyde 0 1A' 1 267
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 0 1AG 1 437
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 0 1A' 1 267
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 0 1A 1 436
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 0 1A' 1 436
C4H3ClO Furan, 2-chloro 0 1A' 1 414
C4H3ClO Furan,3-chloro 0 1A' 1 414
C3H5ClO2 Carbonochloridic acid, ethyl ester 0 1A 1 202
C3H5Cl3 Propane, 1,2,3-trichloro- 0 1A' 1 207
C4H8Cl2 1,4-Dichlorobutane 0 1Ag 1 215
C4H8Cl2 Butane, 1,2-dichloro- 0 1A 1 204
C4H8Cl2 Butane, 1,3-dichloro- 0 1A 1 208
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 0 1A 1 206
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 0 1Ag 1 205
C4H9ClO 1-Chloro-2-ethoxyethane 0 1A' 1 203
C5H11Cl Pentane, 1-chloro- 0 1A' 1 215
SOF4 Sulfur tetrafluoride oxide 0 1A1 1 472
AsF5 Arsenic pentafluoride 0 1A1' 1 246
BrF5 bromine pentafluoride 0 1A1 1 221
C6H5CH2 benzyl radical 0 2B1 1 237
C7H7 cycloheptatrienyl radical 0 2A2 1 344
C7H7 cycloheptatrienyl radical 0 2A" 2 18
C7H7+ cycloheptatrienyl cation 1 1A1' 1 40
C6H5CH3 toluene 0 1A' 1 227
C7H8 Norbornadiene 0 1A1 1 231
C7H12 Norbornane 0 1A1 1 249
C7H14 cycloheptane 0 1A 1 316
C7H16 heptane 0 1A1 1 224
C7H16 3-methylhexane 0 1A 1 170
C7H16 2-methylhexane 0 1A 1 217
C6H7N 2-Methylpyridine 0 1A' 1 40
C6H5NH2 aniline 0 1A' 1 195
C6H13N cyclohexanamine 0 1A 1 212
C6H13N 2-Methylpiperidine 0 1A 1 203
C6H15N triethylamine 0 1A 1 269
N2O5 Dinitrogen pentoxide 0 1A' 1 60
N2O5 Dinitrogen pentoxide 0 2 64
C4H2O3 Maleic Anhydride 0 1A1 1 195
C5H4O2 4-Cyclopentene-1,3-dione 0 1A1 1 242
C5H4O2 furfural 0 1A' 1 237
C5H4O2 furfural 0 1A' 2 229
C6H5O phenoxy radical 0 2B1 1 241
C5H5NO 3-Pyridinol 0 1A' 1 91
C5H5NO 2-Pyridinol 0 1A' 1 96
C5H5NO 4-Pyridinol 0 1A' 1 96
C5H5NO 3(2H)-Pyridinone 0 1A' 1 91
C5H5NO 3(6H)-Pyridinone 0 1A' 1 96
C5H5NO 3(4H)-Pyridinone 0 1A' 1 96
C5H5NO 2(5H)-Pyridinone 0 1A' 1 96
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 97
C6H5OH phenol 0 1A' 1 214
C6H6O 2,5-Cyclohexadienone 0 1A1 1 392
C6H6O 2,4-Cyclohexadienone 0 1A 1 63
HO2CCHNH2CH2OH Serine 0 1A 1 335
C5H8O2 Acetylacetone 0 1A 1 376
C6H10O cyclohexanone 0 1A' 1 221
C3H7OC3H7 di-n-propyl ether 0 1A1 1 264
C3H7OC3H7 di-n-propyl ether 0 1A 2 272
CF3COO- trifluoro acetate anion -1 1A' 1 446
CF3COF trifluoroacetyl fluoride 0 1A' 1 399
CF3CHF2 pentafluoroethane 0 1A' 1 1
C6H5F Fluorobenzene 0 1A1 1 227
PF6- Hexafluorophosphate ion -1 1A1G 1 471
PF6 Hexafluorophosphate neutral 0 2B2 1 467
SF6 Sulfur Hexafluoride 0 1A1G 1 243
CF3COCl trifluoroacetyl chloride 0 1A' 1 31
SF5Cl sulfur chloropentafluoride 0 1A1 1 456
CF3CHFCl 1,1,1,2-tetrafluorochloroethane 0 1A 1 34
CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 0 1A' 1 34
C6H5Cl chlorobenzene 0 1A1 1 239
SeF6 Selenium hexafluoride 0 1A1G 1 379
C6H5Br bromobenzene 0 1A1 1 205
C8H6 Calicene 0 1A1 1 356
C8H6 Pentalene 0 1Ag 1 280
C6H5CCH phenylacetylene 0 1A1 1 230
C8H6 benzocyclobutadiene 0 1A1 1 281
C6H5CHCH2 Styrene 0 1A' 1 226
C8H8 cubane 0 1A1G 1 234
C8H8 cyclooctatetraene 0 1A1 1 206
C6H5CH2CH3 Ethylbenzene 0 1A' 1 223
CH3C6H4CH3 paraxylene 0 1Ag 1 18
CH3C6H4CH3 meta-xylene 0 1A' 1 43
C8H14 Bicyclo[2.2.2]octane 0 1A1' 1 340
C8H14 Bicyclo[2.2.2]octane 0 1A1 2 217
C8H16 cyclooctane 0 1A1 1 347
C8H16 cyclooctane 0 1A 2 81
C8H18 Octane 0 1AG 1 179
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 1 328
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 2 19
C6H5CN phenyl cyanide 0 1A1 1 211
C6H12N2 Triethylenediamine 0 1A1' 1 238
C6H12N2 Triethylenediamine 0 1A1 2 229
C6H4O2 parabenzoquinone 0 1Ag 1 239
C4H4N2O2 Uracil 0 1A' 1 32
C6H5CHO benzaldehyde 0 1A' 1 218
C6H5OCH3 Anisole 0 1A' 1 232
C5H9NO2 Proline 0 1A 1 351
C6H12O2 Hexanoic acid 0 1A1 1 230
C6H12O2 Methyl pivalate 0 1A 1 209
C4F4 tetrafluorcyclobutadiene 0 1A1G 1 343
C4F4 tetrafluorcyclobutadiene 0 1AG 2 325
C2F6 hexafluoroethane 0 1A1g 1 258
C6H4F2 orthodifluorobenzene 0 1A1 1 240
C6H4F2 metadifluorobenzene 0 1A1 1 231
C6H4F2 1,4-difluorobenzene 0 1Ag 1 244
S8 Octasulfur 0 1A1 1 228
CF3CF2Cl pentafluorochloroethane 0 1A' 1 269
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 0 1Ag 1 267
CF3CFCl2 1,1-Dichlorotetrafluoroethane 0 1A' 1 33
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 0 1A 1 189
C2Cl6 hexachloroethane 0 1A1g 1 170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 0 1AG 1 452
C6H4Cl2 1,2-dichlorobenzene 0 1A1 1 1
C6H4Cl2 1,3-dichlorobenzene 0 1A1 1 350
C9H8 Indene 0 1A' 1 275
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 0 1A1 1 295
C9H12 n-propyl benzene 0 1A' 1 260
C9H20 Nonane 0 1A1 1 366
C(CN)4 tetracyanomethane 0 1A1 1 368
C5H4N4 purine 0 1A 1 250
C8H7N Indole 0 1A' 1 193
C3H3N3O3 cyanuric acid 0 1A1' 1 362
C6H5NO2 Nitrobenzene 0 1A1 1 221
C6H5COOH benzoic acid 0 1A' 1 245
CH3COC6H5 acetophenone 0 1A 1 278
CH3COC6H5 acetophenone 0 1A' 2 31
C6H3F3 Benzene trifluoride 123 0 1A1 1 306
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 0 1A1' 1 281
C10H8 naphthalene 0 1Ag 1 188
C10H8 Azulene 0 1A1 1 389
C10H8 Azulene 0 1A' 2 17
C10H16 adamantane 0 1A1 1 218
C10H22 Decane 0 1AG 1 336
C6N4- tetracyanoethylene anion -1 2B2G 1 362
C6N4 Tetracyanoethylene 0 1AG 1 276
C4F6 perfluorobutadiene 0 1Ag 1 291
C4F6 perfluorobutadiene 0 1A 2 285
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 0 1A' 1 229
C3F8 perfluoropropane 0 1A1 1 211
Fe(CO)5 Iron pentacarbonyl 0 1A1 1 48
Fe(CO)5 Iron pentacarbonyl 0 1A1' 2 50
Fe(C5H5)2 ferrocene 0 1A1' 1 38
Fe(C5H5)2 ferrocene 0 1A1g 2 24
C12H8 Acenaphthylene 0 1A1 1 27
C12H8 biphenylene 0 1Ag 1 422
C12H10 biphenyl 0 1A 1 189
C12H10 Heptalene 0 1A 1 263
C6H12O6 Inositol 0 1A1G 1 298
C6F6 hexafluorobenzene 0 1A1G 1 181
C14H10 Phenanthrene 0 1A1 1 26
C14H10 Anthracene 0 1Ag 1 179
C14H14 Bibenzyl 0 1A 1 13
C12H10N2 azobenzene 0 1AG 1 305
C6H5COC6H5 benzophenone 0 1A1 1 1
C6H5COC6H5 benzophenone 0 1A 2 1
C16H10 Pyrene 0 1Ag 1 260
C19H16 Triphenylmethane 0 1A 1 1
C24H12 Coronene 0 1A1G 1 279
C60 Buckminsterfullerene 0 1AG 1 18