National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 1 302
H Hydrogen atom 0 1S 1 448
H+ Hydrogen atom cation 1 1 410
D- Deuterium atom anion -1 2S 1 10
D Deuterium atom 0 1S 1 260
D+ Deuterium atom cation 1 1 10
H2- hydrogen diatomic anion -1 2Σu+ 1 283
H2 Hydrogen diatomic 0 1Σg 1 879
H2+ Hydrogen cation 1 2Σg+ 1 236
D2 Deuterium diatomic 0 1Σg 1 324
HD Deuterium hydride 0 1Σg 1 299
H3+ hydrogen trimer cation 1 1A1' 1 234
He- Helium atom anion -1 2S 1 233
He Helium atom 0 1S 1 709
He+ Helium atom cation 1 2S 1 247
HeH Helium hydride 0 2Σ 1 37
HeH+ Helium hydride cation 1 1Σ 1 265
He2+ helium dimer cation 1 2Σu 1 267
Li- Lithium atom anion -1 1S 1 253
Li Lithium atom 0 2S 1 874
Li+ Lithium atom cation 1 1S 1 505
LiH- lithium hydride anion -1 2Σ 1 295
LiH Lithium Hydride 0 1Σ 1 824
LiH+ lithium hydride cation 1 2Σ 1 307
Be- Beryllium atom anion -1 2P 1 253
Be Beryllium atom 0 1S 1 858
Be+ Beryllium atom cation 1 2S 1 783
BeH- berylium monohydride anion -1 1Σ 1 277
BeH beryllium monohydride 0 2Σ 1 599
BeH+ beryllium monohydride cation 1 1Σ 1 291
BeH2 beryllium dihydride 0 1Σg 1 443
BeH2+ Beryllium dihydride cation 1 2Σ 1 390
BeH2+ Beryllium dihydride cation 1 2ΣU 2 373
B- Boron atom anion -1 3P 1 254
B- Boron atom anion -1 1D 1 13
B Boron atom 0 2P 1 919
B Boron atom 0 4P 1 788
B+ Boron atom cation 1 1S 1 801
BH- boron monohydride anion -1 2Π 1 275
BH- boron monohydride anion -1 4Σ 1 381
BH Boron monohydride 0 1Σ 1 586
BH Boron monohydride 0 3Π 1 511
BH+ boron monohydride cation 1 2Σ 1 271
BH2- boron dihydride anion -1 3B1 1 379
BH2- boron dihydride anion -1 1A1 1 370
BH2 boron dihydride 0 2A1 1 345
BH2+ Boron dihydride cation 1 1Σg 1 361
BH3- boron trihydride anion -1 2A2" 1 245
BH3- boron trihydride anion -1 2A1 2 25
BH3 boron trihydride 0 1A1' 1 484
BH3 boron trihydride 0 3 1
BH3+ boron trihydride cation 1 2E' 1 271
BH3+ boron trihydride cation 1 2B2 2 417
BH3+ boron trihydride cation 1 3 7
BH4- borohydride anion -1 1A1 1 228
BH4 borohydride 0 2B2 1 516
BH4 borohydride 0 2B2 2 15
C- Carbon atom anion -1 4S 1 257
C- Carbon atom anion -1 2D 1 470
C Carbon atom 0 3P 1 924
C Carbon atom 0 1D 1 736
C+ Carbon atom cation 1 2P 1 807
CH- methylidyne anion -1 3Σ 1 279
CH Methylidyne 0 2Π1/2 1 335
CH Methylidyne 0 2Π3/2 1 1
CH Methylidyne 0 4Σ- 1 246
CH Methylidyne 0 2Δ 1 1
CH+ Methylidyne cation 1 1Σ 1 278
CH2- methylene anion -1 2B1 1 261
CH2 Methylene 0 3B1 1 600
CH2 Methylene 0 3ΣG 2 480
CH2 Methylene 0 1A1 1 469
CH2+ methylene cation 1 2A1 1 531
CH2+ methylene cation 1 2Π 2 487
CH3- methyl anion -1 1A1 1 519
CH3 Methyl radical 0 2A1 1 601
CH3+ methyl cation 1 1A1' 1 521
CH4 Methane 0 1A1 1 965
CH4+ Methane cation 1 2B1 1 285
CH4+ Methane cation 1 2T2 2 234
CH4+ Methane cation 1 2B2 3 244
CD4 methane-d4 0 1A1 1 353
CH3D methane-d 0 1A1 1 353
CH2D2 methane-d2 0 1A1 1 353
CHD3 methane-d3 0 1A1 1 353
N- Nitrogen atom anion -1 3S 1 294
N Nitrogen atom 0 4S 1 779
N Nitrogen atom 0 2D 1 504
N+ Nitrogen atom cation 1 3P 1 806
NH- Imidogen anion -1 2Π 1 278
NH Imidogen 0 3Σ- 1 348
NH Imidogen 0 1Δ+ 1 264
NH Imidogen 0 1Σ+ 1 9
NH+ imidogen cation 1 2Π 1 290
NH2- amino anion -1 1A1 1 289
NH2 Amino radical 0 2B1 1 337
NH2+ Amino cation 1 3B1 1 274
NH2+ Amino cation 1 1A1 1 268
ND2 Amidogen-d2 0 2B1 1 350
NH3- Ammonia anion -1 2A1 1 511
NH3 Ammonia 0 1A1 1 977
NH3+ ammonia cation 1 2A2" 1 495
ND3 Ammonia-d3 0 1A1 1 324
NH4+ ammonium cation 1 1A1 1 226
O- Oxygen atom anion -1 2P 1 294
O Oxygen atom 0 3S 1 924
O+ Oxygen atom cation 1 4S 1 804
OH- hydroxide anion -1 1Σ 1 262
OH Hydroxyl radical 0 2Π 1 946
OH+ hydoxyl cation 1 3Σ 1 281
OH+ hydoxyl cation 1 3Π 1 19
OH+ hydoxyl cation 1 1Σ 1 268
DO Hydroxyl-d 0 2Π 1 340
H2O- water anion -1 2A1 1 232
H2O- water anion -1 2A' 2 43
H2O Water 0 1A1 1 952
H2O+ water cation 1 2B1 1 275
D2O Deuterium oxide 0 1A1 1 352
HDO Water-d1 0 1A1 1 464
H3O+ hydronium cation 1 1A1 1 277
F- Fluorine atom anion -1 1S 1 255
F Fluorine atom 0 2P 1 916
F+ Fluorine atom cation 1 3S 1 804
HF- hydrogen fluoride anion -1 2Σ 1 277
HF Hydrogen fluoride 0 1Σ 1 935
HF+ hydrogen fluoride cation 1 2Π 1 291
DF Hydrofluoric acid-d 0 1Σ 1 370
H2F+ dihydrogen fluoride cation 1 1A1 1 225
Ne- Neon atom anion -1 2S 1 277
Ne Neon atom 0 1S 1 880
Ne+ Neon atom cation 1 2P 1 733
NeH neon hydrogen 0 2Σ 1 424
NeH+ neon hydrogen cation 1 1Σ 1 272
Na- Sodium atom anion -1 1S 1 292
Na Sodium atom 0 2S 1 854
Na+ Sodium atom cation 1 1S 1 464
NaH- sodium hydride anion -1 2Σ 1 249
NaH sodium hydride 0 1Σ 1 465
NaH+ sodium hydride cation 1 2Σ 1 444
Mg- Magnesium atom anion -1 2P 1 293
Mg Magnesium atom 0 1S 1 856
Mg+ Magnesium atom cation 1 2S 1 782
MgH- magnesium monohydride anion -1 1Σ 1 270
MgH magnesium monohydride 0 2Σ 1 290
MgH+ magnesium monohydride cation 1 1Σ 1 276
MgH2 magnesium dihydride 0 1Σg 1 295
Al- Aluminum atom anion -1 3P 1 293
Al- Aluminum atom anion -1 1D 1 34
Al Aluminum atom 0 2P 1 1008
Al+ Aluminum atom cation 1 1S 1 901
AlH- aluminum monohydride anion -1 2Π 1 264
AlH aluminum monohydride 0 1Σ 1 332
AlH+ aluminum monohydride cation 1 2Σ 1 275
AlH2- aluminum dihydride anion -1 1A1 1 286
AlH2 aluminum dihydride 0 2A1 1 313
AlH2+ aluminum dihydride cation 1 1Σg 1 294
AlH3- aluminum trihydride anion -1 2A2" 1 281
AlH3- aluminum trihydride anion -1 2 11
AlH3 aluminum trihydride 0 1A1' 1 577
AlH3+ aluminum trihydride cation 1 2E 1 286
AlH3+ aluminum trihydride cation 1 2A1 2 269
AlH4- Aluminum tetrahydride anion -1 1A1 1 219
Si- Silicon atom anion -1 4S 1 294
Si Silicon atom 0 3P 1 1004
Si Silicon atom 0 1S 1 782
Si+ Silicon atom cation 1 2P 1 793
SiH- silicon monohydride anion -1 3Σ 1 397
SiH Silylidyne 0 2Π 1 564
SiH+ silicon monohydride cation 1 1Σ 1 510
SiH2- silicon dihydride anion -1 2B1 1 285
SiH2 silicon dihydride 0 1A1 1 523
SiH2 silicon dihydride 0 3B1 1 476
SiH2+ silicon dihydride cation 1 2A1 1 297
SiH3- Silyl anion -1 1A1 1 289
SiH3 Silyl radical 0 2A1 1 682
SiH3+ Silyl cation 1 1A1' 1 308
SiH4 Silane 0 1A1 1 320
SiH4+ Silane cation 1 2B1 1 51
P- Phosphorus atom anion -1 3P 1 293
P Phosphorus atom 0 4S 1 982
P+ Phosphorus atom cation 1 3P 1 291
PH- phosphorus monohydride anion -1 2Π 1 260
PH phosphorus monohydride 0 3Σ- 1 318
PH phosphorus monohydride 0 1Δ 1 266
PH phosphorus monohydride 0 1Σ+ 1 45
PH+ phosphorus monohydride cation 1 2Π 1 270
PH2- Phosphino anion -1 1A1 1 290
PH2 Phosphino radical 0 2B1 1 316
PH2+ Phosphino cation 1 1A1 1 299
PH3 Phosphine 0 1A1 1 408
PH3+ Phosphine cation 1 2A1 1 297
PH4+ phosphonium cation 1 1A1 1 268
S- Sulfur atom anion -1 2P 1 294
S Sulfur atom 0 3P 1 1061
S+ Sulfur atom cation 1 4S 1 293
DS Mercapto-d 0 2Π 1 339
SH- mercapto anion -1 1Σ 1 266
SH Mercapto radical 0 2Π 1 757
SH+ sulfur monohydride cation 1 3Σ 1 276
SH+ sulfur monohydride cation 1 1Π 1 20
H2S- Hydrogen sulfide anion -1 2B2 1 31
H2S- Hydrogen sulfide anion -1 2A' 2 389
H2S Hydrogen sulfide 0 1A1 1 720
H2S+ Hydrogen sulfide cation 1 2B1 1 299
D2S Hydrogen sulfide-d2 0 1A1 1 315
H3S+ Sulfonium cation 1 1A1 1 253
Cl- Chlorine atom anion -1 1S 1 337
Cl- Chlorine atom anion -1 1 8
Cl Chlorine atom 0 2P 1 946
Cl+ Chlorine atom cation 1 3P 1 806
Cl+ Chlorine atom cation 1 1S 1 9
HCl- hydrogen chloride anion -1 2Σ 1 243
HCl Hydrogen chloride 0 1Σ 1 937
HCl+ hydrogen chloride cation 1 2Π 1 282
DCl Hydrochloric acid-d 0 1Σ 1 302
H2Cl+ dihydrogen monochloride cation 1 1A1 1 286
Ar- Argon atom anion -1 2S 1 277
Ar Argon atom 0 1S 1 766
Ar+ Argon atom cation 1 2P 1 287
ArH+ Argon hydride cation 1 1Σ 1 280
K- Potassium atom anion -1 1S 1 190
K Potassium atom 0 2S 1 306
K+ Potassium atom cation 1 1S 1 184
KH Potassium hydride 0 1Σ 1 159
KH+ Potassium hydrogen cation 1 2Σ 1 244
Ca- Calcium atom anion -1 2D 1 188
Ca Calcium atom 0 1S 1 281
Ca+ Calcium atom cation 1 2S 1 191
CaH Calcium monohydride 0 2Σ 1 348
CaH+ Calcium monohydride cation 1 2Σ 1 303
CaH2 Calcium Hydride 0 1Σg 1 186
CaH2 Calcium Hydride 0 1A1 2 36
Sc Scandium atom 0 2D 1 450
Sc Scandium atom 0 4F 1 8
Sc+ Scandium cation 1 3D 1 450
ScH Scandium monohydride 0 1Σ 1 421
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 11
Ti Titanium atom 0 3F 1 233
Ti+ Titanium atom cation 1 2D 1 11
TiH Titanium monohydride 0 4Σ 1 439
V Vanadium atom 0 4F 1 452
Fe Iron atom 0 5D 1 22
Cu- Copper atom anion -1 1S 1 192
Cu Copper atom 0 2S 1 285
Cu+ Copper atom cation 1 1S 1 195
CuH Copper monohydride 0 1Σ 1 247
Zn- Zinc atom anion -1 2P 1 20
Zn Zinc atom 0 1S 1 280
Zn+ Zinc atom cation 1 2S 1 20
ZnH Zinc monohydride 0 2Σ 1 214
ZnH2 Zinc hydride 0 1Σg 1 157
ZnH2 Zinc hydride 0 1A1 2 38
Ga- Gallium atom anion -1 3P 1 370
Ga Gallium atom 0 2P 1 370
Ga+ Gallium atom cation 1 1S 1 341
GaH Gallium monohydride 0 1Σ 1 341
GaH+ Gallium monohydride cation 1 2Σ 1 520
GaH3 Gallium trihydride 0 1A1' 1 352
Ge- Germanium anion -1 4S 1 369
Ge Germanium atom 0 3P 1 277
Ge+ Germanium cation 1 2P 1 404
GeH germylidene 0 2Π 1 504
GeH+ Germaniun monohyrdide cation 1 1Σ 1 492
GeH2- germylene anion -1 2B1 1 375
GeH2 germylene 0 1A1 1 265
GeH3 Germyl radical 0 2A1 1 325
GeH3+ germyl cation 1 1A1' 1 398
GeH4 Germane 0 1A1 1 248
As- Arsenic anion -1 3P 1 31
As Arsenic atomic 0 4S 1 207
As+ Arsenic cation 1 3P 1 439
AsH Arsenic monohydride 0 3Σ 1 288
AsH Arsenic monohydride 0 1Σ 1 346
AsH+ Arsenic monohydride cation 1 2Π 1 371
AsH2 Arsenic dihydride 0 2A1 1 300
AsH2+ Arsenic dihydride cation 1 1A1 1 353
AsH3 Arsine 0 1A1 1 420
AsH3+ Arsine cation 1 2A1 1 209
Se- Selenium atom anion -1 2P 1 287
Se Selenium atom 0 3P 1 302
Se+ Selenium atom cation 1 4S 1 285
HSe- selenium monohydride anion -1 1Σ 1 247
HSe Selenium monohydride 0 2Π 1 263
HSe+ selenium monohydride cation 1 3Σ 1 519
HSe+ selenium monohydride cation 1 1Σ 1 238
H2Se Hydrogen selenide 0 1A1 1 267
H2Se+ Hydrogen selenide cation 1 2B1 1 284
H3Se+ Hydrogen Selenide, protonated 1 1A1 1 478
Br- Bromine atom anion -1 1S 1 285
Br Bromine atom 0 2P 1 347
Br+ Bromine atom cation 1 3P 1 286
HBr- hydrogen bromide anion -1 2Σ 1 240
HBr hydrogen bromide 0 1Σ 1 265
HBr+ hydrogen bromide cation 1 2Π 1 254
H2Br+ protonated hydrogen bromide 1 2A1 1 478
Kr Krypton atom 0 1S 1 309
I- Iodine atom anion -1 1S 1 5
I Iodine atom 0 2P 1 139
I+ Iodine atom cation 1 3P 1 5
HI Hydrogen iodide 0 1Σ 1 79
Li2- lithium dimer anion -1 2Σu 1 274
Li2 Lithium diatomic 0 1Σg 1 486
Li2 Lithium diatomic 0 3Σu 1 32
Li2+ lithium diatomic cation 1 2Σg 1 222
LiBe Lithium Beryllium 0 2Σ 1 347
Be2- Beryllium dimer anion -1 2Πu 1 312
Be2 Beryllium diatomic 0 1Σg 1 420
Be2 Beryllium diatomic 0 3Πg 1 429
Be2+ Beryllium diatomic cation 1 1 291
LiB Lithium boride 0 3Π 1 524
BeB Beryllium monoboride 0 2Π 1 460
B2- Boron diatomic anion -1 4Σg 1 261
B2 Boron diatomic 0 3Σg 1 532
B2 Boron diatomic 0 1Σg 1 449
B2 Boron diatomic 0 5Σu 1 477
B2+ Boron diatomic cation 1 2Π 1 515
LiBH4 Lithium borohydride 0 1A1 1 348
B2H4 Diborane(4) D2d 0 1A1 1 289
HBHHBH Diborane(4) C2V 0 1A1 1 278
B2H6 Diborane 0 1Ag 1 308
LiC Lithium Carbide 0 4Σ 1 375
BeC beryllium carbide triplet 0 3Σ- 1 458
BC- boron monocarbide anion -1 3Πu 1 302
BC- boron monocarbide anion -1 1Σg+ 1 273
BC boron monocarbide 0 4Σ- 1 384
BC boron monocarbide 0 2Π 1 243
BC+ boron monocarbide cation 1 3Σ 1 264
BC+ boron monocarbide cation 1 1Σ 1 280
C2- carbon diatomic anion -1 2Σg 1 283
C2 Carbon diatomic 0 1Σg+ 1 542
C2 Carbon diatomic 0 3Πu 1 316
C2 Carbon diatomic 0 3Σg- 1 195
C2 Carbon diatomic 0 1Πu 1 5
C2+ carbon diatomic cation 1 4Σg 1 481
C2+ carbon diatomic cation 1 2Π 1 245
C2H- Ethynyl anion -1 1Σ 1 264
C2H Ethynyl radical 0 2Σ 1 581
C2H+ Ethynyl cation 1 3Π 1 279
C2H+ Ethynyl cation 1 1A' 2 9
C2H+ Ethynyl cation 1 1Σ 1 268
C2H2 Acetylene 0 1Σg 1 841
C2H2+ acetylene cation 1 2Πu 1 274
CCH2 vinylidene 0 1A1 1 277
CCH2 vinylidene 0 3B2 1 408
CH3Li methyl lithium 0 1A1 1 239
CH2BH methyleneborane 0 1A1 1 486
C2H3- vinyl anion -1 1A' 1 483
C2H3 vinyl 0 2A' 1 337
C2H3+ vinyl cation 1 1A1 1 311
C2H3+ vinyl cation 1 1A1 2 205
C2H4- Ethylene anion -1 2B2g 1 284
C2H4- Ethylene anion -1 2Ag 2 446
C2H4 Ethylene 0 1Ag 1 887
C2H4+ Ethylene cation 1 1 257
C2H4+ Ethylene cation 1 2 7
CH3CH methylmethylene 0 3A" 1 302
C2H5- Ethyl anion -1 1A' 1 361
C2H5 Ethyl radical 0 2A' 1 314
C2H5+ Ethyl cation 1 1A1 1 240
C2H5+ Ethyl cation 1 1A' 2 62
C2H6 Ethane 0 1A1g 1 845
C2H6 Ethane 0 1A1' 2 351
C2H6+ ethane cation 1 2Bg 1 359
C2H6+ ethane cation 1 2Ag 2 334
C2H6+ ethane cation 1 2A1g 3 307
C2H7+ Ethane, protonated 1 1A 1 317
C2H7+ Ethane, protonated 1 1A1g 2 44
LiN Lithium Nitride 0 3Σ 1 312
LiN Lithium Nitride 0 1Σ 1 262
LiN+ Lithium Nitride cation 1 4Σ 1 314
LiN+ Lithium Nitride cation 1 2Π 1 25
BeN- Beryllium mononitride anion -1 1Σ 1 308
BeN Beryllium mononitride 0 4Σ 1 384
BeN Beryllium mononitride 0 2Π 1 378
BeN+ Beryllium mononitride cation 1 3Σ 1 468
BeN+ Beryllium mononitride cation 1 1Σ 1 474
BN- boron nitride anion -1 2Σ 1 269
BN boron nitride 0 3Π 1 539
BN boron nitride 0 1Σ 1 457
BN+ boron nitride cation 1 2Π 1 271
CN- cyanide anion -1 1Σ 1 497
CN Cyano radical 0 2Σ 1 573
CN+ Cyano cation 1 1Σ 1 291
N2- nitrogen diatomic anion -1 2Πg 1 280
N2 Nitrogen diatomic 0 1Σg 1 878
N2+ diatomic nitrogen cation 1 2Σg 1 481
HNB hydrogen nitrogen boron 0 2Σ 1 267
HCN- Hydrogen cyanide anion -1 2A' 1 248
HCN Hydrogen cyanide 0 1Σ 1 491
HCN+ hydrogen cyanide cation 1 1 276
HNC hydrogen isocyanide 0 1Σ 1 288
NNH Dinitrogen monohydride 0 2A' 1 269
NNH+ Dinitrogen monohydride cation 1 1Σ 1 270
H2CN H2CN 0 2B2 1 388
H2CN+ hydrocyanonium cation 1 1A1 1 286
CNH2 CNH2 0 2B2 1 388
CNH2+ CNH2+ 1 1A1 1 269
HCNH HCNH 0 2A' 1 380
HCNH HCNH 0 2A' 2 381
HCNH+ HCNH+ 1 1Σ 1 260
N2H2 (Z)-Diazene 0 1A1 1 432
N2H2 trans-diazine 0 1Ag 1 521
CH2NH Methanimine 0 1A' 1 324
CH2NH2+ methyleneamine cation 1 1 250
N2H4 Hydrazine 0 1A 1 324
N2H4+ hydrazine cation 1 2AG 1 468
CH3NH2 methyl amine 0 1A' 1 566
CH3NH2+ methyl amine cation 1 2A' 1 462
BH3NH3 borane ammonia 0 1A1 1 241
CH3NH3 methyl ammonium radical 0 2A1 1 19
CH3NH3+ protonated methylamine 1 1A1 1 263
NH3NH3 Ammonia Dimer 0 1Ag 1 524
NH3NH3 Ammonia Dimer 0 1A' 2 399
LiO- lithium oxide anion -1 1Σ 1 273
LiO- lithium oxide anion -1 3Σ 1 304
LiO lithium oxide 0 2Σ 1 565
LiO+ lithium oxide cation 1 3Σ 1 303
LiO+ lithium oxide cation 1 1Σ 1 270
BeO- Beryllium monoxide anion -1 2Σ 1 308
BeO beryllium oxide 0 1Σ 1 425
BeO+ Beryllium monoxide cation 1 2Π 1 431
BO- boron monoxide anion -1 1Σ 1 335
BO boron monoxide 0 2Σ 1 334
BO+ boron monoxide cation 1 1Σ 1 272
CO- carbon monoxide anion -1 2Π 1 280
CO Carbon monoxide 0 1Σ 1 870
CO Carbon monoxide 0 3Π 1 330
CO+ carbon monoxide cation 1 2Σ 1 429
NO- nitric oxide anion -1 3Σ 1 262
NO- nitric oxide anion -1 1Δ 1 273
NO Nitric oxide 0 2Π 1 941
NO+ nitric oxide cation 1 1Σ 1 293
O2- oxygen diatomic anion -1 2Π 1 267
O2 Oxygen diatomic 0 3Σg 1 989
O2 Oxygen diatomic 0 1Δg 1 353
O2 Oxygen diatomic 0 1Σu- 1 9
O2+ diatomic oxygen cation 1 2ΠG 1 473
LiOH lithium hydroxide 0 1Σ 1 270
BeOH beryllium hydroxide 0 2A' 1 299
BeOH beryllium hydroxide 0 2Σ 2 445
HBO Boron hydride oxide 0 1Σ 1 296
HCO- formyl anion -1 1 248
HCO Formyl radical 0 2A' 1 326
HCO+ Formyl cation 1 1 314
HNO- Nitrosyl hydride anion -1 1 292
HNO Nitrosyl hydride 0 1A' 1 345
HNO+ Nitrosyl hydride cation 1 2A' 1 301
HO2- Hydroperoxy anion -1 1 306
HO2 Hydroperoxy radical 0 2A" 1 653
HO2 Hydroperoxy radical 0 2Π 2 5
HO2+ Hydroperoxy cation 1 3A" 1 282
HO2+ Hydroperoxy cation 1 3Σ 2 15
HO2+ Hydroperoxy cation 1 1A' 1 286
H2CO- formaldehyde anion -1 2A' 1 208
H2CO Formaldehyde 0 1A1 1 846
H2CO+ formaldehyde cation 1 2B2 1 270
HOCH hydroxycarbene 0 1A' 1 352
HOCH hydroxycarbene 0 1A' 2 352
H2NO nitroxide 0 2B1 1 510
H2NO nitroxide 0 2A' 2 506
H2O2 Hydrogen peroxide 0 1A 1 589
H2O2 Hydrogen peroxide 0 1A 2 10
H2O2+ Hydrogen peroxide cation 1 2Bg 1 345
H2O2+ Hydrogen peroxide cation 1 2A1 2 382
CH3O- methoxy anion -1 1A1 1 205
CH3O Methoxy radical 0 2A' 1 291
CH3O+ Methoxy cation 1 3A1 1 10
CH2OH Hydroxymethyl radical 0 2A 1 554
CH2OH+ hydroxymethyl cation 1 1 268
NH2OH hydroxylamine 0 1A' 1 345
NH3O Ammonia Oxide 0 1A1 1 352
H3O2+ hydrogen peroxide, protonated 1 1A' 1 266
CH3OH- Methyl alcohol anion -1 2A' 1 453
CH3OH- Methyl alcohol anion -1 2A' 2 449
CH3OH Methyl alcohol 0 1A' 1 508
CH3OH+ Methyl alcohol cation 1 2A" 1 48
CH3OH+ Methyl alcohol cation 1 2A 2 360
H2OH2O water dimer 0 1A' 1 518
CH3OH2+ Methanol, protonated 1 1A' 1 319
H2ONH3 Water Ammonia Dimer 0 1A' 1 198
LiF- lithium fluoride anion -1 2Σ 1 308
LiF lithium fluoride 0 1Σ 1 540
LiF+ lithium fluoride cation 1 2Π 1 312
BeF- Beryllium monofluoride anion -1 1Σ 1 416
BeF Beryllium monofluoride 0 2Σ 1 289
BeF+ Beryllium monofluoride cation 1 1 309
BF- Boron monofluoride anion -1 1 259
BF Boron monofluoride 0 1Σ 1 886
BF+ Boron monofluoride cation 1 1 272
CF- carbon monofluoride anion -1 3Σ 1 278
CF- carbon monofluoride anion -1 1Σ 1 272
CF Fluoromethylidyne 0 2Π 1 365
CF+ carbon monofluoride cation 1 1Σ 1 276
NF- nitrogen monofluorine anion -1 2Π 1 263
NF nitrogen fluoride 0 3Σ 1 344
NF nitrogen fluoride 0 1Σ 1 269
NF+ nitrogen monofluoirde cation 1 2Π 1 272
FO- flourine oxide anion -1 1Σ 1 265
FO Oxygen monofluoride 0 2Π 1 603
FO+ fluorine monoxide cation 1 3Σ 1 277
F2- flourine diatomic anion -1 2ΣU 1 280
F2 Fluorine diatomic 0 1Σg 1 927
F2+ flourine diatomic cation 1 2ΠG 1 287
HCF Fluoromethylene 0 1A' 1 297
HCF Fluoromethylene 0 3A" 1 202
HOF Hypofluorous acid 0 1A' 1 335
FHF- FHF- -1 1Σg 1 319
FHF FHF 0 2Π 1 9
CH2F fluoromethyl radical 0 2A 1 283
NH2F monofluoroamine 0 1A' 1 272
H2F2 Hydrogen fluoride dimer 0 1Ag 1 179
CD3F methylfluoride-d3 0 1A1 1 376
CH3F Methyl fluoride 0 1A1 1 329
Ne2 Neon dimer 0 1Σg 1 268
Ne2+ Neon dimer cation 1 2ΣU 1 466
NaLi- lithium sodium anion -1 1 263
NaLi lithium sodium 0 1Σ 1 306
NaLi+ lithium sodium cation 1 1 266
NaBe Sodium Beryllium 0 2Σ 1 346
NaO- sodium oxide anion -1 1 236
NaO sodium monoxide 0 2Σ 1 561
NaO+ sodium oxide cation 1 1 249
NaF- sodium fluoride anion -1 2Σ 1 265
NaF sodium fluoride 0 1Σ 1 566
NaF+ sodium fluoride cation 1 2Σ 1 276
Na2- sodium dimer anion -1 2Σu 1 253
Na2 Sodium diatomic 0 1Σg 1 906
Na2+ sodium dimer cation 1 2Σg 1 253
NaOH sodium hydroxide 0 1Σ 1 260
LiMg Lithium magnesium 0 2Σ 1 348
BeMg Beryllium Magnesium 0 1Σ 1 482
MgO- magnesium oxide anion -1 2Σ 1 255
MgO magnesium oxide 0 1Σ 1 300
MgO+ magnesium oxide cation 1 2Π 1 282
MgF- magnesium fluoride anion -1 1 272
MgF Magnesium monofluoride 0 2Σ 1 285
MgF+ magnesium fluoride cation 1 1 467
NaMg Sodium Magnesium 0 2Σ 1 348
Mg2- magnesium dimer anion -1 1 260
Mg2 Magnesium diatomic 0 1Σg 1 433
Mg2+ magnesium dimer cation 1 1 283
MgOH magnesium hydroxide 0 2A' 1 279
BAl Boron Aluminum 0 3Σ 1 585
AlC Aluminum carbide 0 4Σ 1 539
AlN- aluminum mononitride anion -1 2Σ 1 253
AlN Aluminum nitride 0 3Πi 1 402
AlN Aluminum nitride 0 1Σ 1 248
AlN+ aluminum mononitride cation 1 2Π 1 255
AlO- Aluminum monoxide anion -1 1Σ 1 258
AlO Aluminum monoxide 0 2Σ 1 300
AlO+ aluminum monoxide cation 1 1Σ 1 269
AlF- Aluminum monofluoride anion -1 2Π 1 259
AlF Aluminum monofluoride 0 1Σ 1 328
AlF+ Aluminum monofluoride cation 1 2Σ 1 271
Al2- aluminum dimer anion -1 4Σg 1 247
Al2 Aluminum diatomic 0 3Σg 1 305
Al2 Aluminum diatomic 0 1Σg 1 247
Al2 Aluminum diatomic 0 5Σu 1 17
Al2+ aluminum dimer cation 1 2Σg 1 256
Al2H6 dialane 0 1AG 1 407
SiC- silicon monocarbide anion -1 2Σg 1 286
SiC silicon monocarbide 0 3Σ 1 534
SiC silicon monocarbide 0 1Σ 1 453
SiC+ silicon monocarbide cation 1 2Π 1 287
SiN- silicon mononitride anion -1 1 258
SiN Silicon nitride 0 2Σ 1 286
SiN+ silicon mononitride cation 1 1 265
SiO- silicon monoxide anion -1 2Π 1 253
SiO Silicon monoxide 0 1Σ 1 330
SiO+ silicon monoxide cation 1 2Σ 1 268
SiF- silicon monofluoride anion -1 3Σ 1 396
SiF- silicon monofluoride anion -1 1Σ 1 18
SiF silicon monofluoride 0 2Π 1 310
SiF+ silicon monofluoride cation 1 1 268
Si2- silcon dimer anion -1 2Σg 1 259
Si2 Silicon diatomic 0 3Σg 1 347
Si2 Silicon diatomic 0 1Σg 1 257
Si2+ silcon dimer cation 1 2Π 1 269
SiH3F monofluorosilane 0 1A1 1 299
CH2SiH2 silaethylene 0 1A1 1 246
CH3SiH3 methyl silane 0 1A1 1 289
Si2H6 disilane 0 1EU 1 283
CP- carbon monophosphide anion -1 1Σ 1 253
CP Carbon monophosphide 0 2Σ 1 296
CP+ carbon monophosphide cation 1 3Σ 1 248
CP+ carbon monophosphide cation 1 1Σ 1 250
PN- phosphorus nitride anion -1 1 256
PN Phosphorus mononitride 0 1Σ 1 310
PN+ phosphorus nitride cation 1 2Π 1 265
PO- phosphorus monoxide anion -1 1 256
PO Phosphorus monoxide 0 2Π 1 446
PO+ phosphorus monoxide cation 1 1 269
PF- phosphorus monofluoride anion -1 2Π 1 260
PF phosphorus monofluoride 0 3Σ 1 298
PF phosphorus monofluoride 0 1Δ 1 252
PF phosphorus monofluoride 0 1Σ 1 8
PF+ phosphorus monofluoride cation 1 2Π 1 267
AlP Aluminum monophosphide 0 3Π 1 454
AlP Aluminum monophosphide 0 1Σ 1 429
SiP- Silicon monophosphide anion -1 1Σ 1 291
SiP Silicon monophosphide 0 2Π 1 551
SiP+ Silicon monophosphide cation 1 3Σ 1 292
SiP+ Silicon monophosphide cation 1 1Σ 1 257
P2- phosphorus dimer anion -1 1 260
P2 Phosphorus diatomic 0 1Σg 1 555
P2+ phosphorus dimer cation 1 1 269
HCP HCP 0 1Σ 1 295
HPO HPO 0 1A' 1 279
HPO+ HPO cation 1 1 269
CH2PH H2CPH 0 1A' 1 505
H3PO Phosphine oxide 0 1A1 1 429
H2POH Phosphinous acid 0 1A1' 1 430
H2POH Phosphinous acid 0 1A1' 2 431
P2H4 H2PPH2 0 1A 1 284
CH3PH2 Methyl phosphine 0 1A' 1 300
CH3PH3+ methyl phosphine, protonated 1 1A1 1 1
LiS Lithium monosulfide 0 2Π 1 564
LiS+ Lithium sulfide cation 1 3Σ 1 532
BeS- Beryllium monosulfide anion -1 1 245
BeS beryllium sulfide 0 1Σ 1 262
BeS+ Beryllium monosulfide cation 1 1 256
BS- boron monosulfide anion -1 1 254
BS boron sulfide 0 2Σ 1 308
BS+ boron monosulfide cation 1 1 264
CS- carbon monosulfide anion -1 2Π 1 256
CS carbon monosulfide 0 1Σ 1 355
CS+ carbon monosulfide cation 1 2Σ 1 256
NS- nitrogen sulfide anion -1 3Σ 1 393
NS- nitrogen sulfide anion -1 1Σ 1 252
NS Mononitrogen monosulfide 0 2Π 1 619
NS+ nitrogen sulfide cation 1 1Σ 1 270
SO- sulfur monoxide anion -1 2Π 1 258
SO Sulfur monoxide 0 3Σ 1 534
SO Sulfur monoxide 0 1Σ 1 266
SO+ sulfur monoxide cation 1 2Π 1 268
SF- sulfur monofluoride anion -1 1Σ 1 258
SF Monosulfur monofluoride 0 2Π 1 672
SF+ sulfur monofluoride cation 1 3Σ 1 267
SF+ sulfur monofluoride cation 1 1Σ 1 250
NaS Sodium sulfide 0 2Π 1 493
MgS- magnesium sulfide anion -1 1 255
MgS magnesium sulfide 0 1Σ 1 259
MgS+ magnesium sulfide cation 1 1 269
AlS- aluminum monosulfide anion -1 1 256
AlS Aluminum sulfide 0 2Σ 1 305
AlS+ aluminum monosulfide cation 1 1 258
SiS- silicon monosulfide anion -1 1 258
SiS silicon monosulfide 0 1Σ 1 324
SiS+ silicon monosulfide cation 1 1 270
PS- phosphorus monosulfide anion -1 3Σ 1 256
PS- phosphorus monosulfide anion -1 1Σ 1 248
PS phosphorus sulfide 0 2Σ 1 621
PS+ phosphorus monosulfide cation 1 1Σ 1 263
S2- sulfur dimer anion -1 2Π 1 254
S2 Sulfur diatomic 0 3Σg 1 364
S2 Sulfur diatomic 0 1Σ 1 251
S2+ sulfur dimer cation 1 2Π 1 333
HBS hydrogen boron sulfide 0 1Σ 1 292
HCS- Thioformyl anion -1 1A' 1 249
HCS- Thioformyl anion -1 3A" 1 29
HCS Thioformyl radical 0 2A' 1 265
HCS Thioformyl radical 0 2Π 2 6
HCS+ Thioformyl cation 1 1Σ 1 287
HNS- HNS- -1 2A 1 295
HNS HNS 0 1A' 1 243
HS2 Thiosulfeno radical 0 2A" 1 411
H2CS Thioformaldehyde 0 1A1 1 361
H2S2 Disulfane 0 1A 1 346
CH3S thiomethoxy 0 2A' 1 267
CH3SH Methanethiol 0 1A' 1 304
LiCl- lithium chloride anion -1 2Σ 1 262
LiCl lithium chloride 0 1Σ 1 551
LiCl+ lithium chloride cation 1 2Π 1 273
BeCl- beryllium monochloride anion -1 1 252
BeCl beryllium chloride 0 2Σ 1 280
BeCl+ beryllium monochloride cation 1 1 268
BCl- boron monochloride anion -1 1 253
BCl boron monochloride 0 1Σ 1 292
BCl+ boron monochloride cation 1 1 272
CCl- carbon monochloride anion -1 3Σ 1 249
CCl carbon monochloride 0 2Π 1 297
CCl+ carbon monochloride cation 1 1Σ 1 268
NCl- nitrogen monochloride anion -1 2Π 1 290
NCl nitrogen monochloride 0 3Σ 1 360
NCl nitrogen monochloride 0 1Σ 1 251
NCl+ nitrogen monochloride cation 1 2Π 1 304
ClO- chlorine monoxide anion -1 1Σ 1 245
ClO Monochlorine monoxide 0 2Π 1 377
ClO+ chlorine monoxide cation 1 3Σ 1 267
ClO+ chlorine monoxide cation 1 1Σ 1 252
ClF- clorine monofluoride anion -1 2Σ 1 178
ClF Chlorine monofluoride 0 1Σ 1 369
ClF+ clorine monofluoride cation 1 2Π 1 264
NaCl- sodium chloride anion -1 2Σ 1 254
NaCl Sodium Chloride 0 1Σ 1 551
NaCl+ sodium chloride cation 1 1 272
MgCl- magnesium monochloride anion -1 1 261
MgCl magnesium monochloride 0 2Σ 1 268
MgCl+ magnesium monochloride cation 1 1 264
AlCl- aluminum monochloride anion -1 1 249
AlCl Aluminum monochloride 0 1Σ 1 474
AlCl+ aluminum monochloride cation 1 1 263
SiCl- silicon monochloride anion -1 1 260
SiCl Clorosilylidyne 0 2Π 1 301
SiCl+ silicon monochloride cation 1 1 270
PCl- phosphorus monochloride anion -1 2Π 1 264
PCl phosphorus chloride 0 3Σ 1 285
PCl phosphorus chloride 0 1Σ 1 249
PCl+ phosphorus monochloride cation 1 2Π 1 272
SCl- sulfur monochloride anion -1 1Σ 1 262
SCl sulfur monochloride 0 2Π 1 615
SCl+ sulfur monochloride cation 1 3Σg 1 267
SCl+ sulfur monochloride cation 1 1Σ 1 249
Cl2- chlorine diatomic anion -1 2Σu 1 510
Cl2 Chlorine diatomic 0 1Σg 1 947
Cl2+ chlorine diatomic cation 1 2Πg 1 259
HCCl Chloromethylene 0 1A' 1 355
HCCl Chloromethylene 0 3A" 1 382
HCCl Chloromethylene 0 3Σ 2 11
HOCl hypochlorous acid 0 1A' 1 374
DOCl Hypochlorous acid-d 0 1A' 1 279
NH2Cl chloramine 0 1A' 1 206
CH3Cl Methyl chloride 0 1A1 1 371
CD3Cl methyl chloride d3 0 1A1 1 353
SiH3Cl chlorosilane 0 1A1 1 303
Ar2 Argon dimer 0 1Sg 1 468
LiK Lithium Potassium 0 1Σ 1 210
KO Potassium monoxide 0 2Σ 1 292
KO+ Potassium monoxide cation 1 3Σ 1 298
KF Potassium Fluoride 0 1Σ 1 159
NaK Sodium Potassium 0 1Σ 1 209
KCl Potassium Chloride 0 1Σ 1 159
K2 Potassium dimer 0 1Σg 1 234
CaO Calcium monoxide 0 1Σ 1 194
CaF Calcium monofluoride 0 2Σ 1 188
CaCl calcium monochloride 0 2Σ 1 214
Ca2 Calcium dimer 0 1ΣG 1 306
CaOH Calcium monohydroxide 0 2Σ+ 1 176
ScO Scandium monoxide 0 2Σ 1 447
ScF Scandium monofluoride 0 1Σ 1 415
ScF Scandium monofluoride 0 3Δ 1 10
TiN Titanium mononitride 0 2Σ 1 18
TiO Titanium monoxide 0 3Δ 1 453
TiCl Titanium Monochloride 0 4Σ 1 463
VO Vanadium monoxide 0 4Σ- 1 448
CuO Copper Monoxide 0 2Π 1 178
CuF Copper monofluoride 0 1Σ 1 209
CuCl Copper monochloride 0 1Σ 1 201
Cu2 Copper dimer 0 1Σg 1 127
Cu2 Copper dimer 0 1Π 1 1
CuCH3 monomethyl copper 0 1A1 1 160
ZnO zinc monoxide 0 1Σ 1 199
ZnF- Zinc monofluoride anion -1 1Σ 1 27
ZnF Zinc monofluoride 0 2Σ 1 215
ZnF+ Zinc monofluoride cation 1 1Σ 1 15
ZnS Zinc sulfide 0 1Σ+ 1 238
ZnS Zinc sulfide 0 3Π 1 12
ZnCl Zinc monochloride 0 2Σ 1 215
ZnCH2 Zinc methylene 0 3B1 1 209
ZnCH2 Zinc methylene 0 1A1 1 166
ZnCH2 Zinc methylene 0 1A' 2 212
ZnCH3 Zinc monomethyl 0 2A1 1 203
GaN Gallium mononitride 0 3Π 1 370
GaN Gallium mononitride 0 1Σ 1 349
GaO Gallium monoxide 0 2Σ 1 319
GaF Gallium monofluoride 0 1Σ 1 348
GaCl Gallium monochloride 0 1ΣG 1 342
Ga2 Gallium diatomic 0 3Piu 1 452
Ga2H6 digallane 0 1AG 1 419
GeC Germanium monocarbide 0 1Σ 1 305
GeO Germanium monoxide 0 1Σ 1 251
GeF Germanium monofluoride 0 2Π 1 337
GeS Germanium monosulfide 0 1Σ 1 475
GeCl Germanium monochloride 0 2Π 1 309
Ge2 Germanium dimer 0 3Σg 1 324
Ge2 Germanium dimer 0 1ΣG 1 167
GeH3CH3 methyl germane 0 1A1 1 273
AsN Arsenic mononitride 0 1Σ 1 345
AsO Arsenic monoxide 0 2Π 1 266
AsF Arsenic monofluoride 0 3Σ 1 456
AsF Arsenic monofluoride 0 1Δ 1 348
AsF Arsenic monofluoride 0 1Σ 1 8
AsP Arsenic monophosphide 0 1Σ 1 339
GaAs Gallium arsenide 0 3Π 1 451
GaAs Gallium arsenide 0 1Σ 1 424
As2 Arsenic diatomic 0 1Σg 1 241
CSe- Carbon monoselenide anion -1 1 242
CSe Carbon monoselenide 0 1Σ 1 245
CSe+ Carbon monoselenide cation 1 1 229
SeO- selenium monoxide anion -1 2Π 1 246
SeO Selenium monoxide 0 3Σ 1 272
SeO Selenium monoxide 0 1? 1 236
SeO+ selenium monoxide cation 1 2Π 1 240
SeF Selenium monofluoride 0 2Π 1 451
SeS- selenium monosulfide anion -1 2Π 1 238
SeS Selenium monosulfide 0 3Σ 1 245
SeS+ selenium monosulfide cation 1 2Π 1 244
Se2- selenium dimer anion -1 2Π 1 239
Se2 Selenium diatomic 0 3Σg 1 277
Se2 Selenium diatomic 0 1Σg+ 1 226
Se2+ selenium dimer cation 1 2ΠG 1 240
CH3SeH Methane selenol 0 1A' 1 255
LiBr- lithium bromide cation -1 2Σ 1 236
LiBr Lithium Bromide 0 1Σ 1 267
LiBr+ lithium bromide anion 1 2Π 1 244
BBr Boron monobromide 0 1Σ 1 342
NBr nitrogen monobromide 0 3Σ- 1 369
BrO- Bromine monoxide anion -1 1Σ 1 342
BrO Bromine monoxide 0 2Π 1 420
BrF- bromine fluoride anion -1 1 236
BrF Bromine monofluoride 0 1Σ 1 271
BrF+ bromine fluoride cation 1 1 237
NaBr- sodium bromide anion -1 2Σ 1 229
NaBr Sodium Bromide 0 1Σ 1 272
NaBr+ sodium bromide cation 1 1 234
BrCl- bromine chloride anion -1 1 238
BrCl Bromine monochloride 0 1Σ 1 270
BrCl+ bromine chloride cation 1 1 243
KBr Potassium Bromide 0 1Σ 1 157
Br2- bromine diatomic anion -1 2Σu 1 233
Br2 Bromine diatomic 0 1Σg 1 240
Br2+ bromine diatomic cation 1 2Πg 1 241
CHBr bromomethylene 0 1A' 1 311
CHBr bromomethylene 0 3A" 1 335
HOBr Hypobromous acid 0 1A' 1 424
HOBr+ Hypobromous acid cation 1 2A" 1 383
CH2Cl chloromethyl radical 0 2A' 1 295
CH2Cl chloromethyl radical 0 2B1 2 270
CH2Br bromomethyl radical 0 2A' 1 327
CH3Br methyl bromide 0 1A1 1 261
IF Iodine monofluoride 0 1Σ 1 169
ICl Iodine monochloride 0 1Σ 1 171
IBr Iodine monobromide 0 1Σ 1 171
I2 Iodine diatomic 0 1Σg 1 60
I2+ Iodine diatomic cation 1 2Πg 1 80
CH3I methyl iodide 0 1A1 1 66
Li3 Lithium trimer 0 2B2 1 450
Li3+ Lithium trimer cation 1 1A1' 1 442
C3 carbon trimer 0 1Σg 1 439
C3 carbon trimer 0 1A1 2 352
C3+ carbon trimer cation 1 1 296
C3+ carbon trimer cation 1 2 33
C3H3- Propargyl anion -1 1A' 1 268
C3H3- Propargyl anion -1 1A1 2 9
C3H3 Propargyl radical 0 2B1 1 296
C3H3+ Propargyl cation 1 1 312
C3H3 cyclopropenyl radical 0 2E" 1 2
C3H3 cyclopropenyl radical 0 2A' 2 434
C3H3+ cyclopropenyl cation 1 1A1 1 282
CH3CCH propyne 0 1A' 1 308
CH2CCH2 allene 0 1A1 1 316
C3H4 cyclopropene 0 1A1 1 303
C3H5 Allyl radical 0 2A2 1 774
C3H5 Allyl radical 0 2A" 2 255
C3H5+ Allyl cation 1 1 310
CH3CHCH 1-propenyl radical 0 2A' 1 368
C3H6 Cyclopropane 0 1A1' 1 769
CH2CHCH3 Propene 0 1A' 1 772
C3H7 Isopropyl radical 0 2A' 1 297
C3H7 n-Propyl radical 0 2A" 1 303
C3H8 Propane 0 1A1 1 314
LiCN lithium cyanide 0 1Σ 1 468
LiCN lithium cyanide 0 1A' 2 467
LiCN lithium cyanide 0 1Σ 3 463
NCN NCN 0 3Σg 1 399
NCN NCN 0 1Σg 1 370
CN2 3H-Diazirin-3-ylidene 0 1A1 1 370
N3- azide anion -1 1 213
N3 azide radical 0 2Πg 1 277
N3+ azide cation 1 3Σg 1 522
HCCN cyanomethylene 0 3A" 1 434
HCCN cyanomethylene 0 3Σ 2 429
HN3 hydrogen azide 0 1A' 1 309
HNCNH diiminomethane 0 1A 1 223
CH2NN diazirine 0 1A1 1 228
CH2NN diazomethane 0 1A1 1 268
NH2CN cyanamide 0 1A' 1 213
NH2CN cyanamide 0 1A1 2 415
CH3CN- acetonitrile anion -1 2E 1 288
CH3CN- acetonitrile anion -1 2A' 2 17
CH3CN Acetonitrile 0 1A1 1 311
CH3CN+ Acetonitrile cation 1 2E 1 206
CH3CN+ Acetonitrile cation 1 2A" 2 289
CH3NC methyl isocyanide 0 1A1 1 293
NCNH3+ Cyanamide, protonated 1 1A1 1 2
CH3CHN methylmethaniminyl radical 0 2A' 1 368
CH2CHNH vinylazine 0 2A" 1 432
CH2CHNH vinylazine 0 2A" 2 408
NHCHNH2 aminomethanimine 0 1A 1 292
C2H5N Aziridine 0 1A' 1 287
CH2CHNH2 aminoethene 0 1A 1 224
CH2NCH3 N-methylmethanimine 0 1A' 1 237
CH3CHNH ethanimine 0 1A' 1 230
CH3CHNH ethanimine 0 1A' 2 339
C2H5NH+ Protonated Aziridine 1 1A1 1 437
NH2CH2NH2 diaminomethane 0 1A1 1 331
NH2CH2NH2 diaminomethane 0 1A 2 8
CH3CH2NH2 Ethylamine 0 1A' 1 328
CH3NHCH3 Dimethylamine 0 1A' 1 308
(CH3)2NH2+ dimethylammonium cation 1 1A1 1 1
CH3CH2NH3+ ethylamine, protonated 1 1A' 1 1
Li2O dilithium oxide 0 1Σg 1 271
Li2O+ dilithium oxide cation 1 2Π 1 377
CCO Dicarbon monoxide 0 3Σ 1 485
CCO Dicarbon monoxide 0 1Π 1 432
BO2- Boron dioxide anion -1 1Σg 1 275
BO2 Boron dioxide 0 2A' 1 290
BO2+ Boron dioxide cation 1 3Σg 1 289
BO2+ Boron dioxide cation 1 1ΠG 1 21
NCO- cyanate -1 1Σ 1 237
NCO isocyanato radical 0 2Π 1 274
CNO- fulminate -1 1Σ 1 223
CO2- Carbon dioxide anion -1 2A1 1 303
CO2- Carbon dioxide anion -1 2Πu 2 19
CO2 Carbon dioxide 0 1Σg 1 842
CO2+ Carbon dioxide cation 1 1 317
CO2+ Carbon dioxide cation 1 2 388
N2O- Nitrous oxide anion -1 1 525
N2O Nitrous oxide 0 1Σ 1 550
N2O+ Nitrous oxide cation 1 1 315
NO2- Nitrogen dioxide anion -1 1 302
NO2 Nitrogen dioxide 0 2A1 1 328
NO2+ Nitrogen dioxide cation 1 1 313
O3- Ozone anion -1 1 297
O3- Ozone anion -1 2 13
O3 Ozone 0 1A1 1 357
O3+ Ozone cation 1 1 296
HCCO ketenyl radical 0 2Π 1 231
HCCO ketenyl radical 0 2A" 2 190
HNCO Isocyanic acid 0 1A' 1 309
HOCN cyanic acid 0 1A' 1 273
HCNO fulminic acid 0 1Σ 1 463
HCNO fulminic acid 0 1A' 2 408
HOCO Hydrocarboxyl radical 0 1A' 1 233
HOCO Hydrocarboxyl radical 0 1A' 2 214
HOCO+ Hydrocarboxyl cation 1 1 316
HCOO formate neutral radical 0 2A' 1 387
HCO2- formate anion -1 1 226
HNO2 Nitrous acid 0 1A' 1 308
HNO2+ nitrous acid cation 1 1 293
C2H2O Oxirene 0 1A1 1 199
CH2CO Ketene 0 1A1 1 312
CH2CO+ Ketene cation 1 2B1 1 309
HCCOH ethynol 0 1A' 1 278
HCOOH Formic acid 0 1A' 1 350
CH2O2 Dioxirane 0 1A1 1 276
NH2NO Nitrosamide 0 1A 1 437
H2O3 Hydrogen trioxide 0 1A 1 344
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 39
CH3CO Acetyl radical 0 2A' 1 337
CH3CO+ acetyl cation 1 1 265
CH2CHO Vinyloxy radical 0 2A" 1 257
CHONH2 formamide 0 1A' 1 444
CHONH2 formamide 0 1A 2 384
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 11
HOCHNH hydroxymethylimine 0 1A' 2 350
HOCHNH hydroxymethylimine 0 1A' 3 383
CH3OO- methylperoxy anion -1 1A' 1 242
CH3OO- methylperoxy anion -1 1A' 2 6
CH3OO methylperoxy radical 0 2A" 1 281
CH3OO+ methylperoxy cation 1 1A' 1 276
CH3OO+ methylperoxy cation 1 1A' 2 9
CH2OOH CH2OOH 0 2A 1 265
CH3CHO Acetaldehyde 0 1A' 1 315
C2H4O Ethylene oxide 0 1A1 1 325
CH2CHOH ethenol 0 1A' 1 275
H2CONH2+ protonated formamide 1 1A' 1 347
H2OH2CO water formaldehyde dimer 0 1A 1 206
CH2(OH)2 methanediol 0 1A 1 331
CH3OOH Methyl peroxide 0 1A 1 236
CH3CH2O Ethoxy radical 0 2A' 1 301
CH3CHOH 1-hydroxy-ethyl radical 0 2A 1 1
CH2CH2OH 2-hydroxy ethyl radical 0 2A' 1 317
CH2CH2OH 2-hydroxy ethyl radical 0 2A 2 295
CH3OCH2 methoxymethyl radical 0 2A 1 288
CH3CHOH+ acetaldehyde, protonated 1 1A' 1 449
CH3CH2OH Ethanol 0 1A' 1 322
CH3OCH3 Dimethyl ether 0 1A1 1 319
H2OCH3OH water methanol dimer 0 1A 1 207
CH3OHH2O methanol water dimer 0 1A' 1 192
FCN Cyanogen fluoride 0 1Σ 1 280
BeF2 Beryllium fluoride 0 1Σg 1 345
FCO Carbonyl fluoride 0 2A' 1 458
FCO+ Carbonyl fluoride cation 1 1Σ 1 445
CF2- Difluoromethylene anion -1 1 300
CF2 Difluoromethylene 0 1A1 1 338
CF2 Difluoromethylene 0 3B1 1 302
CF2+ Difluoromethylene cation 1 1 316
FNO Nitrosyl fluoride 0 1A' 1 338
NF2 Difluoroamino radical 0 2B1 1 308
NF2+ Difluoroamino cation 1 1 313
FO2 Dioxygen monofluoride 0 2A" 1 253
F2O Difluorine monoxide 0 1A1 1 318
F3- trifluoride anion -1 1Σg 1 338
F3- trifluoride anion -1 1Σ 2 61
HCCF Fluoroacetylene 0 1Σ 1 285
HCCF+ fluoroacetylene cation 1 1 278
HFCO formyl fluoride 0 1A' 1 271
HFCO+ formyl fluoride cation 1 2A' 1 461
BHF2 Difluoroborane 0 1A1 1 293
CHF2 difluoromethyl radical 0 2A 1 350
CH2F2 Methane, difluoro- 0 1A1 1 321
CH2CHF Ethene, fluoro- 0 1A' 1 312
CH2CHF+ fluoroethene cation 1 2A" 1 47
C2H5F fluoroethane 0 1A' 1 292
NaCN Sodium Cyanide 0 1Σ 1 464
NaCN Sodium Cyanide 0 1A 2 444
NaCN Sodium Cyanide 0 1Σ 3 447
Na2O disodium monoxide 0 1Σg 1 214
Na2O disodium monoxide 0 1A1 2 199
NaOCH3 Sodium methoxide 0 1A1 1 335
MgF2 Magnesium fluoride 0 1Σg 1 353
Mg(OH)2 Magnesium dihydroxide 0 1Ag 1 11
Mg(OH)2 Magnesium dihydroxide 0 1A 2 317
Mg(OH)2 Magnesium dihydroxide 0 1Σg 3 306
SiO2 silicon dioxide 0 1Σg 1 272
SiF2 Silicon difluoride 0 1A1 1 314
SiF2 Silicon difluoride 0 3B1 1 332
SiF2+ Silicon difluoride cation 1 2A1 1 486
SiH2(CH3)2 dimethylsilane 0 1A1 1 262
PO2- Phosphorus dioxide anion -1 1 223
PO2 Phosphorus dioxide 0 2A1 1 314
PO2+ Phosphorus dioxide cation 1 1 296
PPO PPO 0 1Σ 1 335
Li2S dilithium sulfide 0 1ΣG 1 531
Li2S dilithium sulfide 0 1A1 2 531
OCS Carbonyl sulfide 0 1Σ 1 308
OCS+ Carbonyl sulfide cation 1 1 296
NNS Nitrogen sulfide 0 1Σ 1 404
SCN- thiocyanide anion -1 1Σ 1 202
SCN thiocyanato radical 0 2Π 1 264
SO2- Sulfur dioxide anion -1 2B1 1 283
SO2 Sulfur dioxide 0 1A1 1 788
SO2+ Sulfur dioxide cation 1 1 292
SF2- sulfur difluoride anion -1 2A' 1 374
SF2- sulfur difluoride anion -1 2Π 2 379
SF2 sulfur difluoride 0 1A1 1 255
SF2+ sulfur difluoride cation 1 1 298
CS2- Carbon disulfide anion -1 2A1 1 411
CS2 Carbon disulfide 0 1Σg 1 313
CS2+ Carbon disulfide cation 1 1Σg 1 268
SSO Disulfur monoxide 0 1A' 1 295
SiS2 Silicon disulfide 0 1ΣG 1 505
S3- Sulfur trimer anion -1 2B1 1 330
S3 Sulfur trimer 0 1A1 1 266
S3+ Sulfur trimer cation 1 2B2 1 28
HSSSH trisulfane 0 1A 1 352
HSSSH trisulfane 0 1A' 2 9
C2H4S Thiirane 0 1A1 1 291
CH3CHS Thioacetaldehyde 0 1A' 1 262
CH3CH2SH ethanethiol 0 1A' 1 289
CH3CH2SH ethanethiol 0 1A 2 399
CH3SCH3 Dimethyl sulfide 0 1A1 1 294
ClCN chlorocyanogen 0 1Σ 1 304
ClCO carbonyl monochloride 0 2A' 1 442
ClCO carbonyl monochloride 0 2Σ 2 20
ClNO Nitrosyl chloride 0 1A' 1 294
OClO- Chlorine dioxide anion -1 1 31
OClO Chlorine dioxide 0 2B1 1 308
OClO+ Chlorine dioxide cation 1 1 291
ClOO chloroperoxy radical 0 2A" 1 274
ClOO+ chloroperoxy cation 1 1A' 1 280
BeCl2 Beryllium chloride 0 1Σg 1 345
CCl2- dichloromethylene anion -1 1 282
CCl2 dichloromethylene 0 1A1 1 304
CCl2+ dichloromethylene cation 1 1 292
Cl2O Dichlorine monoxide 0 1A1 1 277
MgCl2 Magnesium dichloride 0 1Σg 1 234
SiCl2 Dichlorosilylene 0 1A1 1 275
ClS2 Sulfur chloride 0 2A" 1 270
SCl2 Sulfur dichloride 0 1A1 1 465
Cl3- trichloride anion -1 1Σg 1 337
HCCCl Chloroacetylene 0 1Σ 1 401
COHCl Formyl chloride 0 1A' 1 280
HOClO Chlorous acid 0 1A 1 247
HOClO Chlorous acid 0 1A' 2 42
BHCl2 Borane, dichloro- 0 1A1 1 273
CHCl2 dichloromethyl radical 0 2B1 1 476
CHCl2 dichloromethyl radical 0 2A' 2 476
CH2FCl fluorochloromethane 0 1A' 1 274
CH2Cl2 Methylene chloride 0 1A1 1 294
SiH2Cl2 dichlorosilane 0 1A1 1 518
CH2CHCl Ethene, chloro- 0 1A' 1 294
CH3OCl methyl hypochlorite 0 1A' 1 259
CH3CH2Cl Ethyl chloride 0 1A' 1 288
CaF2 Calcium difluoride 0 1Σg 1 189
CaCl2 Calcium Chloride 0 1Σg 1 283
TiO2 Titanium dioxide 0 1A1 1 415
CuCN Copper cyanide 0 1Σ 1 16
CuCN Copper cyanide 0 3Π 1 15
CuF2 Copper difluoride 0 2ΠG 1 448
ZnCN Zinc monocyanide 0 2Σ 1 204
ZnCN Zinc monocyanide 0 2 21
ZnF2 Zinc difluoride 0 1ΣG 1 208
ZnF2 Zinc difluoride 0 1A1 2 13
ZnCl2 Zinc dichloride 0 1ΣG 1 160
ZnCl2 Zinc dichloride 0 1A1 2 16
Zn(CH3)2 dimethyl zinc 0 1A1' 1 166
Zn(CH3)2 dimethyl zinc 0 1A1G 2 31
Zn(CH3)2 dimethyl zinc 0 1A1 3 14
GeO2 Germanium dioxide 0 1Σg 1 237
GeF2 Germanium difluoride 0 1A1 1 349
GeS2 Germanium disulfide 0 1ΣG 1 342
GeCl2 Germanium dichloride 0 1A1 1 256
AsO2 Aresenic dioxide 0 2A1 1 356
OCSe Carbonyl selenide 0 1Σ 1 250
SeO2 Selenium dioxide 0 1A1 1 245
CSe2 Carbon diselenide 0 1A1 1 388
BrCN Cyanogen bromide 0 1Σ 1 241
BrNO Nitrosyl bromide 0 1A' 1 254
OBrO OBrO 0 2B1 1 267
BrOCl BrOCl 0 1A' 1 253
BrOBr Bromine oxide 0 1A1 1 248
COHBr COHBr 0 1A' 1 281
CH2ClBr Methane, bromochloro- 0 1A' 1 238
CH2Br2 dibromomethane 0 1A1 1 267
C2H3Br vinyl bromide 0 1A' 1 258
C2H5Br Ethyl bromide 0 1A' 1 231
KrF2 Krypton difluoride 0 1ΣG 1 340
B4H10 Tetraborane(10) 0 1A1 1 404
C4 Carbon tetramer 0 3Σg 1 294
C4+ Carbon tetramer cation 1 1 264
C4H2 Diacetylene 0 1Σg 1 463
C4H2 Diacetylene 0 1AG 2 27
C4H2+ diacetlyene cation 1 2ΠG 1 299
C2H3CCH 1-Buten-3-yne 0 1A' 1 287
C4H4 cyclobutadiene 0 1Ag 1 333
C4H4 cyclobutadiene 0 1A1g 2 22
H2CCCCH2 Butatriene 0 1Ag 1 270
CH2CHCHCH2 1,3-Butadiene 0 1Ag 1 267
CH2CHCHCH2 1,3-Butadiene 0 1A 2 314
CHCCH2CH3 1-Butyne 0 1A' 1 397
CH3CCCH3 2-Butyne 0 1A1' 1 269
CH2CCHCH3 1,2-Butadiene 0 1A' 1 289
C4H6 Cyclobutene 0 1A1 1 292
C4H6 1-Methylcyclopropene 0 1A 1 265
C4H6 Methylenecyclopropane 0 1A1 1 291
C4H6 Bicyclo[1.1.0]butane 0 1A1 1 276
CH3CHCHCH2 methylallyl radical 0 2A" 1 379
CH2CHCH2CH3 1-Butene 0 1A 1 250
CH2C(CH3)CH3 1-Propene, 2-methyl- 0 1A1 1 286
CH3CHCHCH3 2-Butene, (Z)- 0 1A1 1 305
C4H8 methylcyclopropane 0 1A' 1 9
CH3CHCHCH3 2-Butene, (E)- 0 1Ag 1 289
C4H8 cyclobutane 0 1A1 1 524
C(CH3)3 Tert-butyl radical 0 2A" 1 264
CH3CHCH2CH3 2-Butyl radical 0 1A 1 251
CH2CH(CH3)2 Isobutyl radical 0 2A' 1 264
CH3CH(CH3)CH3 Isobutane 0 1A1 1 283
CH3CH2CH2CH3 Butane 0 1Ag 1 251
CH3CH2CH2CH3 Butane 0 1A 2 234
Li3N trilithium nitride 0 1A' 1 428
Li3N trilithium nitride 0 1A1 2 12
C2N2 Cyanogen 0 1Σg 1 555
C2N2+ Cyanogen cation 1 1 292
HCCCN Cyanoacetylene 0 1Σ 1 258
HCCCN+ Cyanoacetylene cation 1 1 293
C3H3N acrylonitrile 0 1A' 1 285
C3H3N+ acrylonitrile cation 1 2A" 1 435
CH3N3 methyl azide 0 1A' 1 1
C2H5CN ethyl cyanide 0 1A' 1 41
CH5N3 Guanidine 0 1A 1 303
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A1 1 361
CH3NNCH3 (Z)-1,2-Dimethyldiazene 0 1A 2 11
CH3NNCH3 (E)-1,2-Dimethyldiazene 0 1AG 1 375
CH6N3+ guanidinium 1 1A1' 1 304
CH6N3+ guanidinium 1 1A1 2 307
C3H7N Cyclopropylamine 0 1A' 1 281
C2H8N2 Ethylenediamine 0 1Ag 1 279
CH3NHNHCH3 dimethyl hydrazine 0 1A 1 239
CH3CH(NH2)CH3 2-Propanamine 0 1A' 1 276
N(CH3)3 Trimethylamine 0 1A1 1 286
NH2CH2CH2CH3 1-Propanamine 0 1A' 1 231
B2O2 Diboron dioxide 0 1Σg 1 266
CO3-- carbonate -2 1 221
CO3 Carbon trioxide 0 1A1 1 383
ONNO NO dimer 0 1Ag 1 129
ONNO NO dimer 0 1A1 2 10
ONNO NO dimer 0 1A 3 11
NO3- nitrate anion -1 1 469
NO3 Nitrogen trioxide 0 2A1' 1 189
NO3 Nitrogen trioxide 0 2B2 2 36
NO3 Nitrogen trioxide 0 2B2 3 97
NO3+ nitrogen trioxide cation 1 1A1 1 389
NO3+ nitrogen trioxide cation 1 1A1' 2 263
HCO3- bicarbonate anion -1 1A' 1 37
HNO3 Nitric acid 0 1A' 1 289
C2H2O2 Ethanedial 0 1Ag 1 269
C2H2O2+ Ethanedial cation 1 1 40
H2CO3 Carbonic acid 0 1A1 1 266
H2NO3+ Nitric Acid, Protonated 1 1A1 1 307
CH3COO- acetate anion -1 1 220
CH3COO- acetate anion -1 2 9
CH3NO2 Methane, nitro- 0 1A' 1 284
NH2COOH Carbamic acid 0 1A' 1 408
NH2COOH Carbamic acid 0 1A 2 399
CH3ONO Methyl nitrite 0 1A' 1 294
H3BO3 Boric acid 0 1A' 1 235
H3CO3+ carbonic acid, protonated 1 1A' 1 307
CH2CHCHO Acrolein 0 1A' 1 283
C3H4O 2-Propyn-1-ol 0 1A' 1 109
C3H4O Cyclopropanone 0 1A1 1 294
C3H4O Methylketene 0 1A' 1 114
C3H4O allenol 0 1A' 1 255
NH2CONH2 Urea 0 1A 1 433
NH2CONH2 Urea 0 1A' 2 337
NH2CONH2 Urea 0 1A1 3 1
NH2CONH2+ Urea cation 1 1 50
CH3COOH Acetic acid 0 1A' 1 287
CH3OCHO methyl formate 0 1A' 1 284
CHOCH2OH hydroxy acetaldehyde 0 1A' 1 288
C2H4O2 1,3-dioxetane 0 1Ag 1 233
C2H4O2 1,3-dioxetane 0 2 8
NH3COOH+ protonated Carbamic acid 1 1A' 1 446
NH2COOH2+ Carbamic acid, O-protonated 1 1A 1 451
HCOOHH2O Formic acid water dimer 0 1A 1 199
H2OHCOOH Water formic acid dimer 1 0 1A 1 192
H2OHCOOH Water formic acid dimer 2 0 1A 1 201
HOCH2OOH hydroxy methyl peroxide 0 1A 1 26
CH3CONH2 Acetamide 0 1A' 1 285
CH3CHNOH Acetaldoxime 0 1A' 1 304
CH3CHNOH Acetaldoxime 0 1A' 2 99
C2H5OO ethylperoxy radical 0 2A' 1 259
H2NCOHNH2+ urea, protonated 1 1A' 1 446
CH3COCH3- acetone anion -1 2A' 1 349
CH3COCH3 Acetone 0 1A1 1 279
CH3COCH3 Acetone 0 1A 2 11
CH3COCH3 Acetone 0 3A" 1 34
C3H6O Propylene oxide 0 1A 1 278
C3H6O 2-Propen-1-ol 0 1A 1 398
C3H6O 2-Propen-1-ol 0 1A' 2 7
CH3CH2CHO Propanal 0 1A' 1 302
C3H6O Oxetane 0 1A1 1 430
C3H6O Oxetane 0 1A' 2 426
C2H6O2 1,2-Ethanediol 0 1Ag 1 251
CH3OOCH3 dimethylperoxide 0 1Ag 1 235
CH3OOCH3 dimethylperoxide 0 1A 2 60
HOCH2CH2NH2 monoethanolamine 0 1A' 1 11
HOCH2CH2NH2 monoethanolamine 0 1A 2 11
HOCH2CH2NH2 monoethanolamine 0 1A 3 383
CH3CHOHCH3 Isopropyl alcohol 0 1A 1 278
C3H7OH 1-Propanol 0 1A' 1 254
CH3OC2H5 Ethane, methoxy- 0 1A' 1 435
H2OCH3OCH3 water dimethylether dimer 0 1A 1 177
C2F2 difluoroacetylene 0 1Σg 1 277
CF2O Carbonic difluoride 0 1A1 1 299
BF3- Borane, trifluoro- anion -1 2A1 1 252
BF3- Borane, trifluoro- anion -1 2A1 2 280
BF3 Borane, trifluoro- 0 1A' 1 870
BF3+ boron trifluoride cation 1 2A2' 1 279
BF3+ boron trifluoride cation 1 2B2 2 410
N2F2 Dinitrogen difluoride, (E)- 0 1Ag 1 271
N2F2 (Z)-Difluorodiazene 0 1A1 1 289
CF3- Trifluoromethyl anion -1 1A1 1 466
CF3 Trifluoromethyl radical 0 2A1 1 288
CF3+ Trifluoromethyl cation 1 1 468
FOOF Perfluoroperoxide 0 1A 1 308
NF3- Nitrogen trifluoride anion -1 2A1 1 301
NF3- Nitrogen trifluoride anion -1 2A 2 272
NF3 Nitrogen trifluoride 0 1A1 1 301
NF3+ Nitrogen trifluoride cation 1 2A1 1 298
CHF3 Methane, trifluoro- 0 1A1 1 291
CH2CF2 Ethene, 1,1-difluoro- 0 1A1 1 293
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 0 1A1 1 251
C2H2F2 Ethene, 1,2-difluoro-, (E)- 0 1Ag 1 247
CH3COF Acetyl fluoride 0 1A' 1 289
CH3CHF2 Ethane, 1,1-difluoro- 0 1A' 1 288
C2H4F2 1,2-difluoroethane 0 1Ag 1 189
C2H4F2 1,2-difluoroethane 0 1A 2 189
AlF3 Aluminum trifluoride 0 1A1' 1 897
Al(CH3)3 trimethyl aluminum 0 1A' 1 196
SiF3 Silicon trifluoride radical 0 2A1 1 491
SiF3+ Silicon trifluoride cation 1 1A1' 1 485
SiH(CH3)3 trimethylsilane 0 1 42
PF3 Phosphorus trifluoride 0 1A1 1 277
P4 Phosphorus tetramer 0 1A1 1 265
SO3- Sulfur trioxide anion -1 2A1 1 277
SO3- Sulfur trioxide anion -1 2A2" 2 276
SO3 Sulfur trioxide 0 1A1' 1 257
SO3+ Sulfur trioxide cation 1 2A2' 1 291
F2SO Thionyl Fluoride 0 1A' 1 393
SF3 Sulfur trifluoride 0 2A' 1 456
SF3 Sulfur trifluoride 0 2B1 2 8
FSSF Difluorodisulfane 0 1A 1 287
S2F2 Thio-thionyl fluoride 0 1A' 1 306
HSO3 HOSO2 0 2A 1 266
H2SO3 Sulfurous acid 0 1A' 1 8
H2SO3 Sulfurous acid 0 1A' 2 392
NH2CSNH2 Thiourea 0 1A 1 248
C3H6S Thietane 0 1A' 1 273
C3H6S Thiirane, methyl- 0 1A 1 254
CH3CSCH3 Thioacetone 0 1A1 1 329
CH3SOCH3 Dimethyl sulfoxide 0 1A' 1 262
CH2SHCH2SH 1,2-Ethanedithiol 0 1Ag 1 242
CH3SSCH3 Disulfide, dimethyl 0 1A 1 271
CH3CHSHCH3 2-Propanethiol 0 1A' 1 235
C3H7SH 1-Propanethiol 0 1A' 1 234
CH3SCH2CH3 Ethane, (methylthio)- 0 1A' 1 221
COFCl Carbonic chloride fluoride 0 1A' 1 280
ClNO2 Nitryl chloride 0 1A1 1 273
ClONO chlorine nitrite 0 1A' 1 450
ClO3- chlorate anion -1 1 217
ClF3 Chlorine trifluoride 0 1A1' 1 510
ClF3 Chlorine trifluoride 0 1A1 2 595
C2Cl2 dichloroacetylene 0 1Σg 1 246
C2Cl2+ dichloroacetylene cation 1 1 293
CCl2O Phosgene 0 1A1 1 275
AlF2Cl Aluminum chloride difluoride 0 1A1 1 249
ClOOCl Dichlorine dioxide 0 1A 1 53
Na2Cl2 Disodium dichloride 0 1Ag 1 216
Cl2CS Thiophosgene 0 1A1 1 367
BCl3 Borane, trichloro- 0 1A1' 1 271
AlFCl2 Aluminum dichloride fluoride 0 1A1 1 252
CCl3- Trichloromethyl anion -1 1 272
CCl3 Trichloromethyl radical 0 2A1 1 236
CCl3+ Trichloromethyl cation 1 1 294
SOCl2 thionyl chloride 0 1A' 1 282
NCl3 nitrogen trichloride 0 1A1 1 244
AlCl3 Aluminum trichloride 0 1A1' 1 255
SiCl3 trichlorosilyl radical 0 2A1 1 230
SiCl3+ trichlorosilyl cation 1 1A1' 1 264
PCl3 Phosphorus trichloride 0 1A1 1 278
S2Cl2 Disulfur dichloride 0 1A 1 235
CHF2Cl difluorochloromethane 0 1A' 1 252
HClO3 Chloric Acid 0 1A' 1 263
HClO3 Chloric Acid 0 1A 2 214
CHFCl2 fluorodichloromethane 0 1A' 1 270
CHCl3 Chloroform 0 1A1 1 270
CDCl3 trichloromethane-d 0 1A1 1 332
SiHCl3 Trichlorosilane 0 1A1 1 271
CH2CCl2 Ethene, 1,1-dichloro- 0 1A1 1 273
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 0 1A1 1 273
CHClCHCl Ethene, 1,2-dichloro-, (E)- 0 1Ag 1 251
CH3COCl Acetyl Chloride 0 1A' 1 272
CH2ClCHO chloroacetaldehyde 0 1A 1 261
CH2ClCHO chloroacetaldehyde 0 1A' 2 235
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 1 239
CH3CHCl2 Ethane, 1,1-dichloro- 0 1A' 1 265
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1Ag 1 243
CH2ClCH2Cl Ethane, 1,2-dichloro- 0 1A 2 390
C3H5Cl 1-Propene, 3-chloro- 0 1A 1 241
C3H5Cl 1-chloro-1-propene(Z) 0 1A' 1 261
C3H5Cl 1-chloro-1-propene(E) 0 1A' 1 262
CH3CHClCH3 Propane, 2-chloro- 0 1A' 1 328
CH2ClCH2CH3 Propane, 1-chloro- 0 1A' 1 223
CH2ClCH2CH3 Propane, 1-chloro- 0 1A 2 209
ScF3 Scandium trifluoride 0 1A1' 1 370
GaF3 Gallium trifluoride 0 1A1' 1 325
GaCl3 Gallium trichloride 0 1A1' 1 335
AsF3 Arsenic trifluoride 0 1A1 1 248
AsCl3 Arsenous trichloride 0 1A1 1 440
As4 Arsenic tetramer 0 1A1 1 330
As(CH3)3 trimethyl arsine 0 1A1 1 194
SeO3 selenium trioxide 0 1A1' 1 323
SeO3 selenium trioxide 0 1A1 2 13
SeOCl2 selenium oxychloride 0 1A' 1 215
BrONO Bromine nitrite 0 1A' 1 256
BrONO Bromine nitrite 0 1A' 2 21
BrF3 Bromine trifluoride 0 1A1 1 243
COBr2 Carbonic dibromide 0 1A1 1 270
BBr3 Boron tribromide 0 1A1' 1 327
NBr3 Nitrogen Tribromide 0 1A1 1 380
PBr3 Phosphorus tribromide 0 1A1 1 341
CHBrF2 Methane, bromodifluoro- 0 1A' 1 264
CHBrCl2 Methane, bromodichloro- 0 1A' 1 271
CHClBr2 Methane, dibromochloro- 0 1A' 1 271
CHBr3 bromoform 0 1A1 1 257
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1Ag 1 246
CH2BrCH2Br Ethane, 1,2-dibromo- 0 1A 2 8
CH3CHBrCH3 i-propyl bromide 0 1A' 1 254
CH3CH2CH2Br n-propyl bromide 0 1A' 1 254
C5H5 cyclopentadienyl radical 0 2E1" 1 32
C5H5 cyclopentadienyl radical 0 2B1 2 327
C5H5- cylopentadienyl anion -1 1 238
C5H6 1-Buten-3-yne, 2-methyl- 0 1A' 1 226
C5H6 1,3-Cyclopentadiene 0 1A1 1 259
C5H6 3-Penten-1-yne, (Z)- 0 1A' 1 230
C5H6 3-Penten-1-yne, (E)- 0 1A' 1 227
C5H6 Bicyclo[2.1.0]pent-2-ene 0 1A' 1 247
C5H6 Cyclopropylacetylene 0 1A' 1 241
C5H7 cyclopentenyl radical 0 2A2 1 275
C5H7 1,3-pentadienyl radical 0 2B1 1 38
C5H8 1,3-Butadiene, 2-methyl- 0 1A' 1 218
C5H8 Cyclopentene 0 1A' 1 250
C5H8 1,4-Pentadiene 0 1A 1 255
C5H8 1,2-Pentadiene 0 1A' 1 221
C5H8 2,3-Pentadiene 0 1A 1 218
C5H8 1,2-Butadiene, 3-methyl- 0 1A1 1 227
C5H8 1-pentyne 0 1A' 1 270
C5H8 Ethenylcyclopropane 0 1A' 1 9
C5H8 Cyclobutane, methylene- 0 1A' 1 247
C5H8 1,3-Pentadiene, (Z)- 0 1A' 1 308
C5H8 1,3-Pentadiene, (E)- 0 1A' 1 232
C5H8 Spiropentane 0 1A1 1 232
C5H8 Bicyclo[2.1.0]pentane 0 1A' 1 257
CH2CHCH2CH2CH3 1-pentene 0 1A 1 211
CH2CHCH2CH2CH3 1-pentene 0 1A 2 219
C5H10 Cyclopentane 0 1A 1 209
C5H10 2-Butene, 2-methyl- 0 1A' 1 232
C5H10 1-Butene, 2-methyl- 0 1 221
C5H10 2-Pentene, (Z)- 0 1A 1 223
C5H10 2-Pentene, (E)- 0 1A' 1 219
C5H10 Cyclopropane, 1,1-dimethyl- 0 1A1 1 244
C5H11 2-Methylbut-2-yl radical 0 1A 1 224
C5H12 Butane, 2-methyl- 0 1A 1 231
C5H12 Pentane 0 1A1 1 237
C5H12 Propane, 2,2-dimethyl- 0 1A1 1 225
C3H2N2 Malononitrile 0 1A1 1 269
CH2N4 1H-Tetrazole 0 1A' 1 388
C3H3N2- imidizolyl anion -1 1A1 1 384
C3H3N2 imidazolyl radical 0 2B1 1 403
C2H3N3 1H-1,2,4-Triazole 0 1A' 1 237
C4H4N- pyrrolide anion -1 1A1 1 384
C4H4N pyrrolide radical 0 2A2 1 408
C3H4N2 1H-Pyrazole 0 1A' 1 230
C3H4N2 1H-Imidazole 0 1A' 1 230
C3H4N2 4H-Imidazole 0 1A' 1 238
C3H4N2 2H-Imidazole 0 1A1 1 24
C4H5N Pyrrole 0 1A1 1 244
C4H5N (E)-2-Butenenitrile 0 1A' 1 231
C4H5N (Z)-2-Butenenitrile 0 1A' 1 241
C4H5N Cyclopropanecarbonitrile 0 1A' 1 238
C4H5N 3H-pyrrole 0 1A' 1 19
C4H5N 2H-pyrrole 0 1A' 1 20
C3H6N2 3-Aminopropionitrile 0 1A' 1 227
CH3CH(CH3)CN Propanenitrile, 2-methyl- 0 1A' 1 392
CH3CH2CH2CN Butanenitrile 0 1A' 1 391
C4H9N Pyrrolidine 0 1A' 1 254
C4H9N Cyclobutylamine 0 1A' 1 225
C3H10N2 1,2-Diaminopropane 0 1A 1 223
C(CH3)3NH2 2-Propanamine, 2-methyl- 0 1A 1 220
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 0 1A 1 218
C(NH2)H2CH2CH2CH3 1-Butanamine 0 1A' 1 231
CH3C(NH2)HCH2CH3 2-Butanamine 0 1A 1 224
NC4H12+ tetramethyl ammonium cation 1 1A1 1 333
C3O2 Carbon suboxide 0 1ΣG 1 229
C3O2 Carbon suboxide 0 1A1 2 31
C3O2+ Carbon suboxide cation 1 1 304
BeCO3 Beryllium Carbonate 0 1A1 1 449
N2O3 Dinitrogen trioxide 0 1A' 1 263
ONONO Nitrosyl nitrite 0 1A1 1 354
HOONO2 peroxy nitric acid 0 1A 1 343
C3H2O2 Propiolic acid 0 1A' 1 340
CHOCOOH oxo acetic acid 0 1A' 1 263
C3H3NO Isoxazole 0 1A' 1 243
C3H3NO Oxazole 0 1A' 1 390
CH3C(O)OO acetyl peroxy radical 0 1A' 1 26
CH3NO3 Methyl nitrate 0 1A' 1 240
C4H4O Furan 0 1A1 1 244
C4H4O+ Furan cation 1 1A1 1 35
C3H4O2 β–Propiolactone 0 1A' 1 248
C3H4O2 Methyl glyoxal 0 1A' 1 318
C3H4O2 2-Propenoic acid 0 1A' 1 232
C3H4O2 propanedial 0 1A 1 213
C3H4O2 propenalol 0 1A' 1 214
HOCHCCHOH allenediol 0 1A 1 316
HOCH2COOH Hydroxyacetic acid 0 1A 1 255
HOCH2COOH Hydroxyacetic acid 0 1A 2 12
C2H4O3 trioxolane124 0 1A 1 197
C2H4O3 1,2,3-trioxolane 0 1A' 1 342
CH2CHCONH2 Acrylamide 0 1A 1 225
CH3OCH2CN Methoxyacetonitrile 0 1A' 1 76
CH3OCH2CN Methoxyacetonitrile 0 1A 2 176
H2NCH2COOH Glycine 0 1A' 1 240
CH2CHOCHCH2 Vinyl ether 0 1A1 1 231
CH2CHOCHCH2 Vinyl ether 0 1A 2 305
C4H6O Cyclobutanone 0 1A1 1 251
C4H6O Furan, 2,3-dihydro- 0 1A 1 222
C4H6O Furan, 2,5-dihydro- 0 1A1 1 213
CHOCHCHCH3 2-Butenal 0 1A' 1 240
C4H6O cis-2-butenal 0 1A 1 220
CH3CH2COOH Propanoic Acid 0 1A' 1 337
CH3COOCH3 methyl acetate 0 1A' 1 273
HCOOC2H5 Ethyl formate 0 1A' 1 254
C2H6N2O Urea, methyl- 0 1A 1 220
C3H6O2 1,3-Dioxolane 0 1A 1 120
C3H6O2 1,3-Dioxolane 0 1A' 2 9
C3H6O2 1,3-Dioxolane 0 1A 3 136
C3H7NO dimethylformamide 0 1A' 1 235
C3H7NO dimethylformamide 0 1A 2 24
C3H7NO dimethylformamide 0 1A' 3 16
C3H7NO Propanamide 0 1A' 1 224
CHOCH(CH3)CH3 Propanal, 2-methyl- 0 1A' 1 223
CH3COCH2CH3 2-Butanone 0 1A' 1 82
CH3COCH2CH3 2-Butanone 0 1A 2 168
C2H3OC2H5 Ethene, ethoxy- 0 1A 1 221
C4H8O Furan, tetrahydro- 0 1A 1 258
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 0 1A 1 222
CHOCH2CH2CH3 Butanal 0 1A' 1 228
C4H8O Cyclobutanol 0 1A' 1 254
C3H8O2 Propylene glycol 0 1A 1 219
C3H8O2 Methane, dimethoxy- 0 1A 1 144
C3H8O2 Methane, dimethoxy- 0 1A1 2 129
C3H8O2 1,3-Propanediol 0 1A1 1 220
C3H8O2 1,3-Propanediol 0 1A 2 30
C3H8O2 Hydroperoxide, 1-methylethyl 0 1A 1 223
C4H10O Ethoxy ethane 0 1A1 1 225
C4H10O 1-Butanol 0 1A' 1 351
C4H10O 1-Butanol 0 1A 2 10
C4H10O 1-Butanol cation 1 1A' 1 12
C4H10O Ethanol, 1,1-dimethyl- 0 1A' 1 79
C4H10O Ethanol, 1,1-dimethyl- 0 1A 2 172
C4H10O 1-Propanol, 2-methyl- 0 1A 1 249
C4H10O Methyl propyl ether 0 1A 1 220
C4H10O Propane, 2-methoxy- 0 1A' 1 219
C4H10O 2-Butanol, (.+/-.)- 0 1A 1 221
FNO3 Fluorine nitrate 0 1A' 1 240
BF4- tetrafluoroboron anion -1 1 225
CF4 Carbon tetrafluoride 0 1A1 1 247
F3NO Nitrogen trifluoride oxide 0 1A1 1 238
C2HF3 Trifluoroethylene 0 1A' 1 245
C2HF3+ Trifluoroethylene cation 1 2A" 1 280
CF3OH trifluoromethanol 0 1A' 1 333
CH3CF3 Ethane, 1,1,1-trifluoro- 0 1A1 1 244
MgCO3 Magnesium Carbonate 0 1A1 1 449
SiF4 Silicon tetrafluoride 0 1A1 1 232
SiH3CCl3 (trichloromethyl)silane 0 1A1 1 445
Si(CH3)4 tetramethylsilane 0 1A1 1 219
PO4--- phosphate -3 1A1 1 213
F3PO Phosphoryl fluoride 0 1A1 1 236
H3PO4 Phosphoric Acid 0 1A 1 274
SO4-- sulfate -2 1 216
SO2F2 Sulfuryl fluoride 0 1A1 1 307
SF4 Sulfur tetrafluoride 0 1A1 1 254
HSO4- bisulfate anion -1 1A' 1 335
HSO3F Fluorosulfonic acid 0 1A 1 221
H2SO4 Sulfuric acid 0 1A 1 269
C4H4S Thiophene 0 1A1 1 232
CH5N3S Hydrazinecarbothioamide 0 1A 1 209
CH2CHSCHCH2 Divinyl sulfide 0 1A 1 220
C4H6S Thiophene, 2,3-dihydro- 0 1A 1 217
C4H6S Thiophene, 2,5-dihydro- 0 1A1 1 250
C2H6O2S Dimethyl sulfone 0 1A1 1 231
CH3SSSCH3 dimethyl trisulfide 0 1A 1 243
C4H8S Thiophene, tetrahydro- 0 1A 1 217
C3H8S2 1,3-Propanedithiol 0 1A1 1 218
C(CH3)3SH 2-Propanethiol, 2-methyl- 0 1 77
C2H5SC2H5 Diethyl sulfide 0 1A1 1 220
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 0 1A 1 211
CH3CH(SH)CH2CH3 2-Butanethiol 0 1A 1 212
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 0 1A 1 200
ClONO2 Chlorine nitrate 0 1A' 1 263
ClO4- perchlorate anion -1 1 217
CF3Cl Methane, chlorotrifluoro- 0 1A1 1 243
ClFO3 Perchloryl fluoride 0 1A1 1 228
CF2Cl2 difluorodichloromethane 0 1A1 1 274
CFCl3 Trichloromonofluoromethane 0 1A1 1 238
SO2Cl2 Sulfuryl chloride 0 1A1 1 236
CCl4 Carbon tetrachloride 0 1A1 1 252
Cl3PO Phosphoryl chloride 0 1A1 1 228
SiCl4 Silane, tetrachloro- 0 1A1 1 231
HClO4 perchloric acid 0 1A 1 365
CHClCCl2 Trichloroethylene 0 1A' 1 230
CHCl2CHO dichloroacetaldehyde 0 1A 1 259
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 0 1A' 1 261
CH3CFCl2 1,1-Dichloro-1-fluoroethane 0 1A' 1 26
CH3CCl3 Ethane, 1,1,1-trichloro- 0 1A1 1 231
CH2ClCHCl2 1,1,2-trichloroethane 0 1A 1 226
SiCl3CH3 methyltrichlorosilane 0 1A1 1 321
C3H5ClO Oxirane, (chloromethyl)- 0 1A 1 214
CH2ClCHClCH3 Propane, 1,2-dichloro- 0 1A 1 219
CH3CCl2CH3 Propane, 2,2-dichloro- 0 1A1 1 227
CH2CHCHClCH3 1-Butene, 3-chloro- 0 1A 1 216
CH2ClCHCHCH3 2-Butene, 1-chloro- 0 1A' 1 401
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 0 1A 1 215
CH2CClCH2CH3 1-Butene, 2-chloro- 0 1A' 1 214
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 0 1A' 1 213
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 0 1A' 1 213
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 0 1A' 1 215
CHClCHCH2CH3 (E)-1-Chloro-1-butene 0 1A 1 212
CH3CHClCH2CH3 Butane, 2-chloro- 0 1A 1 220
CH2ClCH2CH2CH3 Butane, 1-chloro- 0 1A' 1 217
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 0 1A1 1 219
CaCO3 Calcium Carbonate 0 1A1 1 204
CaCO3 Calcium Carbonate 0 1A' 2 10
TiF4 Titanium tetrafluoride 0 1A1 1 394
TiCl4 Titanium tetrachloride 0 1A1 1 185
GeF4 Germanium tetrafluoride 0 1A1 1 200
GeCl4 Germanium Tetrachloride 0 1A1 1 256
H2SeO4 Selenic acid 0 1A 1 314
BrONO2 Bromine nitrate 0 1A' 1 401
CF3Br Bromotrifluoromethane 0 1A1 1 215
CBrClF2 Methane, bromochlorodifluoro- 0 1A' 1 244
CBrCl3 Methane, bromotrichloro- 0 1A1 1 247
CBr2F2 Methane, dibromodifluoro- 0 1A' 1 273
CBr4 Carbon tetrabromide 0 1A1 1 217
CHBrCF2 1-Bromo-2,2-difluoroethylene 0 1A' 1 26
CH3CBr3 1,1,1-tribromoethane 0 1A1 1 302
CF3I trifluoroiodomethane 0 1A1 1 33
C6H2 hexatriyne 0 1Σg 1 403
C6H4 Benzyne 0 1A1 1 239
C6H4 (Z)-Hexa-1,5-diyne-3-ene 0 1A1 1 218
C6H4 (E)-Hexa-1,5-diyne-3-ene 0 1Ag 1 214
C6H5- phenyl anion -1 1A1 1 330
C6H5 phenyl 0 2A1 1 238
C6H6 Benzene 0 1A1g 1 234
C6H6 Hexa-1,5-diene-3-yne 0 1Ag 1 11
C6H6 2,4-Hexadiyne 0 1A1' 1 191
C6H6 2,4-Hexadiyne 0 1A1G 2 10
C6H6 2,4-Hexadiyne 0 1A1 3 1
C6H6 Trimethylenecycopropane 0 1A' 1 372
C6H6 1,2,4,5-Hexatetraene 0 1Ag 1 11
C6H6 Fulvene 0 1A1 1 223
C6H8 1,3-Cyclohexadiene 0 1A 1 220
C6H8 1,3-Cyclohexadiene 0 1A 2 2
C6H8 1,4-Cyclohexadiene 0 1Ag 1 237
C6H8 Bicyclo[3.1.0]hex-2-ene 0 1A 1 205
C6H8 (E)-hexa-1,3,5-triene 0 1Ag 1 210
C6H8 Bicyclo[2.1.1]hex-2-ene 0 1A1 1 205
C6H8 3-Methylenecyclopentene 0 1A 1 204
C6H8 (Z)-hexa-1,3,5-triene 0 1A1 1 211
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 0 1Ag 1 242
C6H8 (Z)-hexa-2,3,4-triene 0 1A1 1 205
C6H8 (E)-hexa-2,3,4-triene 0 1A' 1 304
C6H10 cyclohexene 0 1A 1 217
C6H10 1,5-Hexadiene 0 1Ag 1 13
C6H10 1-Hexyne 0 1A' 1 211
C6H10 Cyclopentene, 1-methyl- 0 1A 1 205
C6H10 2-Hexyne 0 1A' 1 207
C6H10 1-Butyne, 3,3-dimethyl- 0 1A1 1 206
C6H10 3-Hexyne 0 1A1 1 173
C6H10 3-Hexyne 0 1A 2 1
C6H10 Cyclopentene, 3-methyl- 0 1A 1 210
C6H10 Cyclopentene, 4-methyl- 0 1A 1 207
C6H10 2,4-Hexadiene, (E,Z)- 0 1A' 1 208
C6H10 2,4-Hexadiene, (E,E)- 0 1Ag 1 210
C6H10 2,4-Hexadiene, (Z,Z)- 0 1A' 1 206
C6H10 1,4-Hexadiene, (Z)- 0 1A 1 208
C6H10 1,4-Hexadiene, (E)- 0 1A 1 209
C6H10 1,3-Hexadiene, (Z)- 0 1A' 1 209
C6H10 1,3-Hexadiene, (E)- 0 1A' 1 209
C6H10 Bicyclo[3.1.0]hexane 0 1A' 1 245
C6H12 Cyclopentane, methyl- 0 1A 1 204
C6H12 Cyclohexane 0 1A1g 1 215
C6H12 Cyclohexane 0 1A 2 229
C6H12 2,3-dimethylbut-1-ene 0 1A' 1 367
C6H12 2,3-dimethyl-but-2-ene 0 1A 1 219
C6H12 hex-1-ene 0 1A' 1 79
C6H12 (E)-3-methylpent-2-ene 0 1A 1 206
C6H12 3-methylenepentane 0 1 75
C6H12 (Z)-3-methylpent-2-ene 0 1A 1 202
C6H12 cis-1,3-dimethylcyclobutane 0 1A1 1 37
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1Ag 1 38
C6H12 (1r,3r)-1,3-dimethylcyclobutane 0 1A' 2 278
C6H12 (E)-2-Hexene 0 1A' 1 25
C6H12 (E)-2-Hexene 0 1A 2 212
C6H12 (E)-2-Hexene 0 1A' 3 12
C6H12 Ethylcyclobutane 0 1A 1 204
C6H12 (Z)-hex-3-ene 0 1A 1 346
C6H12 (Z)-hex-2-ene 0 1A 1 17
C6H12 (Z)-hex-2-ene 0 1A 2 262
C6H12 (E)-hex-3-ene 0 1AG 1 11
C6H12 cis-1,2-dimethylcyclobutane 0 1A' 1 37
C6H12 cis-1,2-dimethylcyclobutane 0 1A 2 10
C6H12 (1R,2R)-1,2-dimethylcyclobutane 0 1A 1 37
C4H6(CH3)2 dimethylcyclobutane 0 1A' 2 214
C6H14 Butane, 2,2-dimethyl- 0 1A' 1 214
C6H14 Butane, 2,3-dimethyl- 0 1Ag 1 245
C6H14 Pentane, 3-methyl- 0 1A' 1 211
C6H14 Pentane, 2-methyl- 0 1A 1 211
C6H14 Hexane 0 1Ag 1 217
C4N2 2-Butynedinitrile 0 1Σg 1 224
C4H2N2 Fumaronitrile 0 1Ag 1 399
C2H2N4 sym-tetrazine 0 1Ag 1 236
C3H3N3 1,3,5-Triazine 0 1A1' 1 190
CH3N5 5-Aminotetrazole 0 1A 1 206
C4H4N2 Succinonitrile 0 1Ag 1 226
C4H4N2 Pyridazine 0 1A1 1 223
C4H4N2 1,3-Diazine 0 1A1 1 219
C4H4N2 Pyrazine 0 1Ag 1 268
C2H4N4 1H-Tetrazole, 5-methyl- 0 1A' 1 213
C2H4N4 1H-Tetrazole, 1-methyl- 0 1A' 1 183
C2H4N4 2H-Tetrazole, 2-methyl- 0 1A 1 206
C5H5N Pyridine 0 1A1 1 231
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 0 1A' 1 223
B3N3H6 borazine 0 1A1' 1 234
C5H6N+ Pyridinium 1 1A1 1 419
C4H6N2 1H-Imidazole, 2-methyl- 0 1A' 1 204
C5H7N 1H-Pyrrole, 1-methyl- 0 1A 1 201
C5H7N Cyclobutanecarbonitrile 0 1A' 1 227
C5H7N (E)-3-Pentenenitrile 0 1A 1 211
C5H7N (Z)-2-Pentenenitrile 0 1A 1 207
C5H7N (E)-2-Pentenenitrile 0 1A' 1 208
C5H9N Pentanenitrile 0 1A' 1 213
C5H9N Propanenitrile, 2,2-dimethyl- 0 1A1 1 211
C5H9N 1,2,3,6-Tetrahydropyridine 0 1A 1 199
C5H9N Butanenitrile, 2-methyl- 0 1A 1 207
C5H11N Piperidine 0 1A' 1 179
C5H11N Piperidine 0 1A' 2 207
C5H11N Cyclopentanamine 0 1A' 1 207
C4H12N2 2-Methyl-1,2-propanediamine 0 1A' 1 205
C4H12N2 1,2-Butanediamine 0 1A 1 204
C2O4-- oxalate anion -2 1Ag 1 62
C2O4-- oxalate anion -2 1A1 2 232
N2O4 Dinitrogen tetroxide 0 1Ag 1 220
C2H2O4 Oxalic Acid 0 1Ag 1 274
C2H3NO3 Oxamic acid 0 1A' 1 242
C2H3NO3 Oxamic acid 0 1A' 2 212
C4H4O2 2-Oxetanone, 4-methylene- 0 1A 1 204
C2H4CO3 Ethylene carbonate 0 1A1 1 379
C2H4CO3 Ethylene carbonate 0 1A 2 372
C2H4N2O2 Oxalamide 0 1Ag 1 237
C4H5NO Isoxazole, 5-methyl- 0 1A 1 206
C4H5NO 3-Methylisoxazole 0 1A 1 206
C2H5NO3 Nitric acid, ethyl ester 0 1A' 1 2
C5H6O 2-methylfuran 0 1A 1 18
C5H6O 2-methylfuran 0 1A' 2 283
C5H6O 3-Methylfuran 0 1A' 1 288
C4H6O2 2-Propenoic acid, methyl ester 0 1A 1 204
C4H6O2 γ–Butyrolactone 0 1A 1 204
C4H6O2 Crotonic Acid 0 1A' 1 290
C4H6O2 2,3-Butanedione 0 1Ag 1 229
C4H6O2 2,3-Butanedione 0 1A 2 35
C4H6O2 2,3-Butanedione 0 1Ag 3 33
C3H6O3 1,3,5-Trioxane 0 1A1 1 223
C2H6N2O2 Dimethylnitroamine 0 1A 1 202
C2H6N2O2 (E)-Azodioxymethane 0 1Ag 1 215
C2H6N2O2 (E)-Azodioxymethane 0 1AG 2 11
C4H7NO Methacrylamide 0 1A 1 204
C4H7NO 2-Pyrrolidinone 0 1A 1 239
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 0 1A' 1 210
C4H7NO Ethoxyacetonitrile 0 1A' 1 309
HCONH2CN2H4 formamide aminomethanimine dimer 0 1A 1 159
NH2COOC2H5 Urethane 0 1A 1 209
CH3CH(NH2)COOH Alanine 0 1A 1 214
NH2CH2CH2COOH β–alanine 0 1A 1 216
CH3NHCH2COOH Sarcosine 0 1A 1 221
CH3CH(CH3)ONO Iso-propyl nitrite 0 1A 1 205
C3H7ONO Propyl nitrite 0 1A' 1 225
C3H7ONO Propyl nitrite 0 1A 2 270
C5H8O 2H-Pyran, 3,4-dihydro- 0 1A 1 209
C5H8O Cyclopentanone 0 1A 1 388
C5H8O Methyl cyclopropyl ketone 0 1A' 1 370
C5H8O Furan, 2,3-dihydro-5-methyl- 0 1A 1 207
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 0 1 2
C4H8O2 1,4-Dioxane 0 1Ag 1 211
C4H8O2 Ethyl acetate 0 1A' 1 8
C4H8O2 Ethyl acetate 0 1A 2 388
C4H8O2 1,3-Dioxolane, 2-methyl- 0 1A 1 204
C4H8O2 1,3-Dioxane 0 1A' 1 240
C4H8O2 1,3-Dioxane 0 1A 2 1
N(CH3)2CONH2 Urea, N,N-dimethyl- 0 1A 1 205
NH2CONHC2H5 Urea, ethyl- 0 1A 1 204
C4H8O2 Ethene, 1,1-dimethoxy- 0 1A1 1 204
C3H8O3 1,2,3-Propanetriol 0 1A 1 204
C4H9NO Butanamide 0 1A 1 204
C4H9NO Propanamide, 2-methyl- 0 1A 1 203
C5H10O 2-methylbutyraldehyde 0 1A 1 393
C5H10O 3-Pentanone 0 1A1 1 224
C5H10O Cyclopentanol 0 1A 1 205
C5H10O 2-Pentanone 0 1A' 1 74
C5H10O 2-Pentanone 0 1A 2 112
C5H10O Pentanal 0 1A' 1 215
C5H10O 2H-Pyran, tetrahydro- 0 1A' 1 211
C5H10O 2-Butanone, 3-methyl- 0 1A 1 201
C5H10O Oxetane, 3,3-dimethyl- 0 1A' 1 204
C4H10O2 1,3-Butanediol 0 1A 1 208
C4H10O2 1,4-Butanediol 0 1Ag 1 214
C4H10O2 Ethane, 1,2-dimethoxy- 0 1Ag 1 210
C4H10O2 1,1-Dimethoxyethane 0 1A' 1 206
C4H11NO Diethylhydroxylamine 0 1A' 1 206
C5H12O 1-Pentanol 0 1A' 1 212
C5H12O 1-Butanol, 3-methyl- 0 1A' 1 209
C5H12O 1-Butanol, 2-methyl- 0 1A 1 206
C5H12O 3-Pentanol 0 1A 1 208
C5H12O 2-Butanol, 3-methyl- 0 1A 1 205
C5H12O Butane, 1-methoxy- 0 1A' 1 207
C5H12O Propane, 1-ethoxy- 0 1A' 1 211
C5H12O Propane, 2-methoxy-2-methyl- 0 1A' 1 207
C5H12O 2-Pentanol 0 1A 1 204
CF3CN Acetonitrile, trifluoro- 0 1A1 1 223
CF3CN+ Acetonitrile, trifluoro- cation 1 2-A' 1 36
B2F4 Diboron tetrafluoride 0 1AG 1 141
B2F4 Diboron tetrafluoride 0 1A1 2 82
B2F4 Diboron tetrafluoride 0 1A 3 29
C2F4 Tetrafluoroethylene 0 1Ag 1 227
C2F4+ Tetrafluoroethylene cation 1 2B3U 1 34
CF3OF Trifluoromethylhypofluorite 0 1A' 1 410
CF3CHO trifluoroacetaldehyde 0 1A' 1 250
CHF2CHF2 1,1,2,2-tetrafluoroethane 0 1AG 1 324
CF3CH2F 1,1,1,2-tetrafluoroethane 0 1A' 1 222
CF3COOH trifluoroacetic acid 0 1A' 1 311
Na2CO3 Sodium Carbonate 0 1A1 1 322
PF5 Phosphorus pentafluoride 0 1A1' 1 215
SF5 Sulfur pentafluoride 0 2A1 1 363
SF5 Sulfur pentafluoride 0 2A' 2 8
C3H4O2S 2H-Thiete-1,1-dioxide 0 1A' 1 198
C2H4N2S2 Ethanedithioamide 0 1AG 1 2
C2H4N2S2 Ethanedithioamide 0 1A 2 2
C3H4S3 1,3-Dithiolane-2-thione 0 1A 1 196
C4H5NS 4-Methylthiazole 0 1A 1 194
C5H6S Thiophene, 2-methyl- 0 1A' 1 196
C5H6S Thiophene, 3-methyl- 0 1A' 1 200
C4H6OS Dihydro-3-(2H)-thiophenone 0 1A 1 198
C4H6OS Dihydro-2-(3H)-thiophenone 0 1A 1 198
C4H6OS Vinyl sulfoxide 0 1A' 1 227
C4H6OS 4,5-dihydrothiophene-3-ol 0 1A 1 56
C4H6OS 2,5-dihydrothiophene-3-ol 0 1A 1 56
C4H6OS 4,5-dihydrothiophene-2-ol 0 1A 1 55
C4H6OS 2,3-dihydrothiophene-2-ol 0 1A 1 55
CH6N4S Carbonothioic dihydrazide 0 1A 1 194
C2H6O3S Sulfurous acid, dimethyl ester 0 1A' 1 199
C3H6S3 Carbonotrithioic acid, dimethyl ester 0 1A1 1 198
C4H8OS s-Ethyl thioacetate 0 1A 1 195
C3H8O2S (Methylsulphonyl)ethane 0 1A 1 198
C5H10S 2H-Thiopyran, tetrahydro- 0 1A' 1 229
C5H10S Cyclopentanethiol 0 1A 1 198
C5H10S Thiophene, tetrahydro-2-methyl- 0 1A 1 198
C5H10S Thiophene, tetrahydro-3-methyl- 0 1A 1 196
C5H10S 3-Ethylthio-1-propene 0 1A' 1 197
C4H10OS Diethyl sulfoxide 0 1A 1 194
C4H10S2 1,4-Butanedithiol 0 1Ag 1 200
C5H12S 1-Pentanethiol 0 1A' 1 198
C5H12S 1-Butanethiol, 3-methyl- 0 1A' 1 196
C5H12S Butane, 1-(methylthio)- 0 1A' 1 195
C5H12S 1-Propanethiol, 2,2-dimethyl- 0 1A' 1 142
C5H12S 2-Butanethiol, 2-methyl- 0 1A 1 195
C5H12S 1-Butanethiol, 2-methyl- 0 1A 1 195
C5H12S 2-Butanethiol, 3-methyl- 0 1A 1 196
C5H12S Ethyl propyl sulfide 0 1A' 1 195
C5H12S Propane, 2-(ethylthio)- 0 1A' 1 196
C5H12S Propane, 2-methyl-2-(methylthio)- 0 1A' 1 199
ClF5 chlorinepentafluoride 0 1A1 1 235
ClF5 chlorinepentafluoride 0 1A1' 2 13
B2Cl4 Diboron tetrachloride 0 1A1 1 420
B2Cl4 Diboron tetrachloride 0 1A 2 11
C2Cl4 Tetrachloroethylene 0 1Ag 1 216
PCl5 Phosphorus pentachloride 0 1A1' 1 219
CCl3CHO trichloroacetaldehyde 0 1A' 1 259
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 0 1A' 1 259
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 0 1A' 1 3
C4H3ClO Furan, 2-chloro 0 1A' 1 414
C4H3ClO Furan,3-chloro 0 1A' 1 3
C3H5ClO2 Carbonochloridic acid, ethyl ester 0 1A 1 194
C3H5Cl3 Propane, 1,2,3-trichloro- 0 1A' 1 199
C4H8Cl2 1,4-Dichlorobutane 0 1Ag 1 207
C4H8Cl2 Butane, 1,2-dichloro- 0 1A 1 196
C4H8Cl2 Butane, 1,3-dichloro- 0 1A 1 200
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 0 1A 1 198
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 0 1Ag 1 197
C4H9ClO 1-Chloro-2-ethoxyethane 0 1A' 1 195
C5H11Cl Pentane, 1-chloro- 0 1A' 1 207
AsF5 Arsenic pentafluoride 0 1A1' 1 238
BrF5 bromine pentafluoride 0 1A1 1 213
C6H5CH2 benzyl radical 0 2B1 1 229
C7H7 cycloheptatrienyl radical 0 2A2 1 36
C7H7 cycloheptatrienyl radical 0 2A" 2 10
C7H7+ cycloheptatrienyl cation 1 1 32
C6H5CH3 toluene 0 1A' 1 219
C7H8 Norbornadiene 0 1A1 1 223
C7H12 Norbornane 0 1 241
C7H14 cycloheptane 0 1A 1 308
C7H16 heptane 0 1A1 1 216
C7H16 3-methylhexane 0 1A 1 162
C7H16 2-methylhexane 0 1A 1 209
C6H7N 2-Methylpyridine 0 1A' 1 32
C6H5NH2 aniline 0 1A' 1 187
C6H13N cyclohexanamine 0 1A 1 204
C6H13N 2-Methylpiperidine 0 1A 1 195
C6H15N triethylamine 0 1A 1 261
N2O5 Dinitrogen pentoxide 0 1A' 1 52
N2O5 Dinitrogen pentoxide 0 2 56
C4H2O3 Maleic Anhydride 0 1A1 1 187
C5H4O2 4-Cyclopentene-1,3-dione 0 1A1 1 234
C5H4O2 furfural 0 1A' 1 229
C5H4O2 furfural 0 1A' 2 221
C6H5O phenoxy radical 0 2B1 1 227
C5H5NO 3-Pyridinol 0 1A' 1 83
C5H5NO 2-Pyridinol 0 1A' 1 88
C5H5NO 4-Pyridinol 0 1A' 1 88
C5H5NO 3(2H)-Pyridinone 0 1A' 1 83
C5H5NO 3(6H)-Pyridinone 0 1A' 1 88
C5H5NO 3(4H)-Pyridinone 0 1A' 1 88
C5H5NO 2(5H)-Pyridinone 0 1A' 1 88
C5H5NO 2(3H)-Pyridinone 0 1A 1 87
C5H5NO 4(3H)-Pryidinone 0 1A' 1 88
C5H5NO 4(1H)-Pryidinone 0 1A' 1 87
C5H5NO 2(1H)-Pyridinone 0 1A' 1 89
C6H5OH phenol 0 1A' 1 206
C6H6O 2,5-Cyclohexadienone 0 1A1 1 384
C6H6O 2,4-Cyclohexadienone 0 1A 1 55
HO2CCHNH2CH2OH Serine 0 1A 1 327
C5H8O2 Acetylacetone 0 1A 1 11
C6H10O cyclohexanone 0 1A' 1 213
C3H7OC3H7 di-n-propyl ether 0 1A1 1 256
C3H7OC3H7 di-n-propyl ether 0 1A 2 264
CF3COF trifluoroacetyl fluoride 0 1A' 1 394
C6H5F Fluorobenzene 0 1A1 1 219
PF6- Hexafluorophosphate ion -1 1A1G 1 463
SF6 Sulfur Hexafluoride 0 1A1G 1 235
CF3COCl trifluoroacetyl chloride 0 1A' 1 23
SF5Cl sulfur chloropentafluoride 0 1A1 1 448
CF3CHFCl 1,1,1,2-tetrafluorochloroethane 0 1A 1 26
CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 0 1A' 1 26
C6H5Cl chlorobenzene 0 1A1 1 231
SeF6 Selenium hexafluoride 0 1A1G 1 371
C6H5Br bromobenzene 0 1A1 1 197
C8H6 Calicene 0 1A1 1 348
C8H6 Pentalene 0 1Ag 1 272
C6H5CCH phenylacetylene 0 1A1 1 222
C8H6 benzocyclobutadiene 0 1A1 1 273
C6H5CHCH2 Styrene 0 1 218
C8H8 cubane 0 1 226
C8H8 cyclooctatetraene 0 1A1 1 198
C6H5CH2CH3 Ethylbenzene 0 1A' 1 215
CH3C6H4CH3 paraxylene 0 1Ag 1 10
CH3C6H4CH3 meta-xylene 0 1A' 1 35
C8H14 Bicyclo[2.2.2]octane 0 1A1' 1 332
C8H14 Bicyclo[2.2.2]octane 0 1A1 2 209
C8H16 cyclooctane 0 1A' 1 227
C8H18 Octane 0 1 171
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 1 320
(CH3)3CC(CH3)3 tetramethylbutane 0 1A1 2 11
C6H5CN phenyl cyanide 0 1 201
C6H12N2 Triethylenediamine 0 1A1' 1 230
C6H12N2 Triethylenediamine 0 1A1 2 221
C6H4O2 parabenzoquinone 0 1Ag 1 231
C4H4N2O2 Uracil 0 1A' 1 24
C6H5CHO benzaldehyde 0 1A' 1 210
C6H5OCH3 Anisole 0 1A' 1 224
C6H12O2 Hexanoic acid 0 1A1 1 222
C6H12O2 Methyl pivalate 0 1A 1 201
C4F4 tetrafluorcyclobutadiene 0 1A1G 1 335
C4F4 tetrafluorcyclobutadiene 0 1AG 2 317
C2F6 hexafluoroethane 0 A1g 1 250
C6H4F2 orthodifluorobenzene 0 1A1 1 232
C6H4F2 metadifluorobenzene 0 1A1 1 223
C6H4F2 1,4-difluorobenzene 0 1Ag 1 236
S8 Octasulfur 0 1A1 1 220
CF3CF2Cl pentafluorochloroethane 0 1A' 1 261
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 0 1Ag 1 259
CF3CFCl2 1,1-Dichlorotetrafluoroethane 0 1A' 1 25
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 0 1A 1 181
C2Cl6 hexachloroethane 0 1A1g 1 162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 0 1AG 1 444
C6H4Cl2 1,3-dichlorobenzene 0 1A1 1 8
C9H8 Indene 0 1A' 1 267
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 0 1A1 1 287
C9H12 n-propyl benzene 0 1A' 1 252
C9H20 Nonane 0 1A1 1 366
C(CN)4 tetracyanomethane 0 1A1 1 360
C5H4N4 purine 0 1A 1 242
C8H7N Indole 0 1A' 1 185
C3H3N3O3 cyanuric acid 0 1A1' 1 354
C6H5NO2 Nitrobenzene 0 1A1 1 213
C6H5COOH benzoic acid 0 1A' 1 237
CH3COC6H5 acetophenone 0 1A 1 270
CH3COC6H5 acetophenone 0 1A' 2 23
C6H3F3 Benzene trifluoride 123 0 1A1 1 298
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 0 1A1' 1 273
C10H8 naphthalene 0 1Ag 1 180
C10H8 Azulene 0 1A1 1 381
C10H8 Azulene 0 1A' 2 9
C10H16 adamantane 0 1 210
C6N4- tetracyanoethylene anion -1 2B2G 1 21
C6N4 Tetracyanoethylene 0 1AG 1 267
C4F6 perfluorobutadiene 0 1Ag 1 283
C4F6 perfluorobutadiene 0 1A 2 277
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 0 1A' 1 221
C3F8 perfluoropropane 0 1A1 1 203
Fe(CO)5 Iron pentacarbonyl 0 1A1 1 40
Fe(CO)5 Iron pentacarbonyl 0 1A1' 2 42
Fe(C5H5)2 ferrocene 0 1A1' 1 30
Fe(C5H5)2 ferrocene 0 1A1g 2 16
C12H8 Acenaphthylene 0 1A1 1 19
C12H8 biphenylene 0 1Ag 1 275
C12H10 biphenyl 0 1A 1 181
C12H10 Heptalene 0 1A 1 255
C6H12O6 Inositol 0 1A1G 1 290
C6F6 hexafluorobenzene 0 1A1G 1 173
C14H10 Phenanthrene 0 1A1 1 18
C14H10 Anthracene 0 1Ag 1 171
C12H10N2 azobenzene 0 1AG 1 297
C16H10 Pyrene 0 1Ag 1 252
C24H12 Coronene 0 1A1G 1 271
C60 Buckminsterfullerene 0 1AG 1 10