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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/STO-3G
Calculated values were scaled by 0.8924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.675
C4H10O Ethoxy ethane 12 A1 240 177 -63 1.357
C4H10O Ethoxy ethane 27 B1 245 182 -63 1.350
CH3COOH Acetic acid 11 A' 657 458 -199 1.435
CH3COOH Acetic acid 18 torsion A" 93 53 -40 1.766
CH3OH Methyl alcohol 12 torsion A" 200 358 158 0.558
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 241 -92 1.384
C2H6O2S Dimethyl sulfone 6 A1 1013 733 -280 1.381
C2H6O2S Dimethyl sulfone 7 A1 703 517 -186 1.359
C2H6O2S Dimethyl sulfone 8 A1 496 257 -239 1.926
C2H6O2S Dimethyl sulfone 9 A1 294 197 -97 1.495
C2H6O2S Dimethyl sulfone 13 A2 326 179 -147 1.822
C2H6O2S Dimethyl sulfone 17 B1 1269 926 -343 1.371
C2H6O2S Dimethyl sulfone 19 B1 396 246 -150 1.607
C2H6O2S Dimethyl sulfone 20 B1 262 86 -176 3.032
C2H6O2S Dimethyl sulfone 26 B2 771 499 -272 1.546
C2H6O2S Dimethyl sulfone 27 B2 465 245 -220 1.898
C2H4+ Ethylene cation 4 torsion Au 84 -244 -328 -0.344
CH2I2 Diiodomethane 3 A1 704 481 -223 1.463
CH2I2 Diiodomethane 4 A1 285 119 -166 2.391
CHONH2 formamide 12 torsion A" 289 -331 -620 -0.872
HNCO Isocyanic acid 6 A" 656 462 -195 1.422
CH3SCH3+ dimethyl sulfide cation 15 B1 172 92 -80 1.877
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 195 -81 1.416
CH3CHCl2 Ethane, 1,1-dichloro- 18 torsion A" 274 200 -74 1.372
CH3COCl Acetyl Chloride 15 torsion A" 166 112 -54 1.477
CH3NO2 Methane, nitro- 8 A' 657 482 -175 1.364
CH3NO2 Methane, nitro- 9 A' 603 433 -170 1.393
CF3Cl Methane, chlorotrifluoro- 6 E 350 256 -94 1.365
CF4 Carbon tetrafluoride 2 E 435 316 -119 1.378
C3F8 perfluoropropane 7 A1 383 283 -100 1.351
C3F8 perfluoropropane 8 A1 318 227 -91 1.402
C3F8 perfluoropropane 9 A1 151 91 -60 1.655
C3F8 perfluoropropane 13 A2 276 146 -130 1.892
C3F8 perfluoropropane 19 B1 219 132 -87 1.664
C3F8 perfluoropropane 26 B2 337 244 -93 1.383
C3F8 perfluoropropane 27 B2 276 180 -96 1.530
CH3COOCH3 methyl acetate 26 torsion A" 136 83 -53 1.632
CH3COOCH3 methyl acetate 27 torsion A" 110 43 -67 2.577
CF2CCl2 difluorodichloroethylene 12 B2 192 134 -58 1.433
C6H5NO2 Nitrobenzene 36 B2 265 158 -107 1.674
C6H4O2 parabenzoquinone 30 B3u 109 78 -31 1.393
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 86 -32 1.370
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 64 -27 1.416
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 98 -35 1.359
CH3CH2CH2CH3 Butane 5 Ag 1442 389 -1053 3.704
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.408
CH3CH2CH2CH3 Butane 30 Bu 1461 2983 1522 0.490
CH3CH2CH2CH3 Butane 34 Bu 1009 3104 2095 0.325
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 86 -37 1.425
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 torsion Au 123 90 -33 1.374
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 82 -43 1.529
C3H6O 2-Propen-1-ol 24 A 188 77 -111 2.444
CH2ClCHO chloroacetaldehyde 15 torsion A 27 62 35 0.436
CH2ClCHO chloroacetaldehyde 10 A' 226 165 -61 1.368
CH2ClCHO chloroacetaldehyde 15 A" 59 104 45 0.566
CH3OCHO methyl formate 18 torsion A" 130 82 -48 1.592
CHSNH2 thioformamide 12 A" 393 -288 -681 -1.365
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 128 -65 1.502
C2F4 Tetrafluoroethylene 7 B2g 508 346 -162 1.469
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.409
C3F6 hexafluoropropene 13 A' 289 191 -98 1.513
C3F6 hexafluoropropene 14 A' 171 126 -45 1.353
C3F6 hexafluoropropene 21 A" 60 20 -40 3.072
CH3CH2CHO Propanal 24 torsion A" 135 82 -53 1.654
C4H8O2 1,4-Dioxane 19 Au 288 198 -90 1.453
CO2 Carbon dioxide 3 Πu 667 435 -232 1.534
C5H8 Cyclopentene 18 torsion A' 254 35 -219 7.347
C2H2O4 Oxalic Acid 7 Ag 405 193 -212 2.095
C2H2O4 Oxalic Acid 8 Au 664 1012 348 0.656
C2H2O4 Oxalic Acid 9 Au 461 333 -128 1.385
C2H2O4 Oxalic Acid 13 Bu 3472 2568 -904 1.352
KCN Potassium cyanide 3 A' 139 238 99 0.584
C4H8 cyclobutane 6 torsion A1 199 68 -131 2.942
C3H4N2 1H-Pyrazole 21 A" 516 367 -149 1.408
CH2N4 1H-Tetrazole 15 A" 578 406 -172 1.422
C2H4O3 trioxolane124 21 B 193 86 -107 2.241
C2H2N4 sym-tetrazine 5 Au 335 233 -102 1.439
C2H2N4 sym-tetrazine 13 B2u 883 657 -226 1.345
C2H2N4 sym-tetrazine 18 B3u 254 189 -65 1.347
CF2O Carbonic difluoride 4 B1 774 554 -220 1.397
CF3CN Acetonitrile, trifluoro- 8 E 196 140 -56 1.398
CF3CHF2 pentafluoroethane 10 A' 364 267 -97 1.363
CF3CHF2 pentafluoroethane 11 A' 250 170 -80 1.474
CF3CHF2 pentafluoroethane 17 A" 208 136 -72 1.528
CF3CHF2 pentafluoroethane 18 torsion A" 75 17 -58 4.479
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 136 -74 1.547
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 16 -66 5.221
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 8 Bg 529 390 -139 1.357
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 129 -46 1.355
NH2CN cyanamide 5 torsion A' 408 585 177 0.697
CH3CHFCH3 2-Fluoropropane 15 A' 262 185 -77 1.419
CH3CHFCH3 2-Fluoropropane 27 A" 243 155 -88 1.570
CH3CF3 Ethane, 1,1,1-trifluoro- 6 torsion A2 225 116 -109 1.938
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 43 -74 2.704
C4H6O2 2,3-Butanedione 16 torsion Au 48 -8 -56 -5.659
C4H6O2 2,3-Butanedione 21 torsion Bg 240 45 -195 5.382
C4H6O2 2,3-Butanedione 30 Bu 250 172 -78 1.456
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 991 -400 1.403
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 95 -34 1.352
CH2FCH2CH3 1-Fluoropropane 27 A 141 100 -41 1.409
C3O2 Carbon suboxide 7 Πu 61 115 54 0.532
HCNO fulminic acid 5 torsion Π 224 -355 -579 -0.631
CH3OC2H5 Ethane, methoxy- 29 A" 248 171 -77 1.450
CH3COF Acetyl fluoride 15 torsion A" 123 72 -51 1.702
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 649 -2430 4.744
C5H8 1,4-Pentadiene 16 A 137 266 129 0.515
C5H8 1,4-Pentadiene 17 torsion A 102 67 -35 1.526
C5H8 1,4-Pentadiene 17 torsion A 102 67 -35 1.526
P(CH3)3 trimethylphosphine 22 E 259 166 -93 1.556
CH3NO3 Methyl nitrate 11 A' 578 424 -154 1.362
CH3NO3 Methyl nitrate 16 A" 758 483 -275 1.568
C2H4F2 1,2-difluoroethane 10 torsion Au 117 66 -51 1.772
C2H4F2 1,2-difluoroethane 10 A 147 92 -55 1.606
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 73 -44 1.611
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 82 -56 1.675
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 82 -46 1.553
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.044
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 121 -43 1.352
CH2CHCH2F Allyl Fluoride 21 A 108 79 -29 1.364
H2CS- thioformaldehyde anion 4 B1 450 -345 -795 -1.304
GaAs Gallium arsenide 1 Σ 209 389 180 0.538
CaO Calcium monoxide 1 Σ 723 505 -218 1.432
GeO2 Germanium dioxide 2 Σu 1062 775 -286 1.370
GeO2 Germanium dioxide 3 Πu 196 101 -95 1.937
LiOH lithium hydroxide 3 Π 257 661 405 0.388
ZnO zinc monoxide 1 Σ 720 1452 732 0.496
SiF2+ Silicon difluoride cation 2 A1 350 249 -101 1.407
CF3OH trifluoromethanol 6 A' 635 472 -163 1.346
CF3OH trifluoromethanol 8 A' 440 319 -121 1.380
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.421
Si2H6 disilane 4 torsion A1u 131 83 -48 1.569
CFCl2 dichlorofluoromethyl radical 2 A' 747 554 -193 1.349
FCO+ Carbonyl fluoride cation 3 Π 650 382 -268 1.703
C2H5 Ethyl radical 9 A' 528 381 -147 1.387
CH3OO methylperoxy radical 12 torsion A" 170 106 -64 1.597
CH3 Methyl radical 2 torsion A2" 606 -151 -757 -4.018
CF3+ Trifluoromethyl cation 2 A2" 809 545 -264 1.484
CNN Diazocarbene 3 Π 396 252 -144 1.571
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.017
SF6 Sulfur Hexafluoride 1 A1g 774 559 -215 1.385
SF6 Sulfur Hexafluoride 4 T1u 616 343 -273 1.795
SF6 Sulfur Hexafluoride 5 T2g 525 284 -241 1.847
SF6 Sulfur Hexafluoride 6 T2u 347 199 -148 1.746
CH2OH Hydroxymethyl radical 9 torsion A 234 487 253 0.481
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 834 -302 1.362
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 140 -124 1.879
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 88 -270 4.084
SO2F2 Sulfuryl fluoride 1 A1 1269 817 -452 1.554
SO2F2 Sulfuryl fluoride 2 A1 848 599 -249 1.417
SO2F2 Sulfuryl fluoride 3 A1 544 249 -295 2.182
SO2F2 Sulfuryl fluoride 4 A1 385 182 -203 2.121
SO2F2 Sulfuryl fluoride 5 A2 388 183 -205 2.118
SO2F2 Sulfuryl fluoride 6 B1 885 636 -249 1.392
SO2F2 Sulfuryl fluoride 7 B1 539 235 -304 2.295
SO2F2 Sulfuryl fluoride 8 B2 1502 924 -578 1.626
SO2F2 Sulfuryl fluoride 9 B2 553 267 -286 2.071
CH3SO2NH2 methanesulfonamide 10 A' 778 543 -235 1.432
CH3SO2NH2 methanesulfonamide 11 A' 689 503 -186 1.371
CH3SO2NH2 methanesulfonamide 12 A' 533 256 -277 2.086
CH3SO2NH2 methanesulfonamide 13 A' 493 230 -263 2.147
CH3SO2NH2 methanesulfonamide 14 A' 318 184 -134 1.728
CH3SO2NH2 methanesulfonamide 21 A" 429 238 -191 1.799
CH2Cl chloromethyl radical 4 B1 402 -415 -817 -0.970
TeO2 Tellurium Dioxide 1 A1 823 231 -592 3.565
SO2 Sulfur dioxide 2 A1 518 364 -153 1.421
SO2 Sulfur dioxide 3 B2 1362 934 -428 1.458
SO3 Sulfur trioxide 1 A1' 1065 698 -367 1.526
SO3 Sulfur trioxide 2 A2" 498 149 -349 3.346
SO3 Sulfur trioxide 3 E' 1391 891 -500 1.562
SO3 Sulfur trioxide 4 E' 530 246 -284 2.157
HClO4 perchloric acid 2 A' 1307 875 -432 1.494
HClO4 perchloric acid 3 A' 1180 588 -592 2.005
HClO4 perchloric acid 4 A' 1038 526 -512 1.973
HClO4 perchloric acid 5 A' 711 390 -321 1.825
HClO4 perchloric acid 6 A' 569 172 -397 3.318
HClO4 perchloric acid 7 A' 548 162 -386 3.377
HClO4 perchloric acid 8 A' 405 131 -274 3.097
HClO4 perchloric acid 9 A" 1242 588 -654 2.111
HClO4 perchloric acid 10 A" 576 172 -404 3.344
HClO4 perchloric acid 11 A" 408 132 -276 3.094
HClO4 perchloric acid 12 A" 191 -71 -262 -2.675
ClFO3 Perchloryl fluoride 1 A1 1061 533 -528 1.992
ClFO3 Perchloryl fluoride 2 A1 715 418 -297 1.709
ClFO3 Perchloryl fluoride 3 A1 549 163 -386 3.373
ClFO3 Perchloryl fluoride 4 E 1315 598 -717 2.198
ClFO3 Perchloryl fluoride 5 E 589 173 -416 3.411
ClFO3 Perchloryl fluoride 6 E 405 128 -277 3.171
SiO2 silicon dioxide 3 Πu 273 98 -174 2.777
BF3+ boron trifluoride cation 5 B2 1791 619 -1172 2.893
NaH sodium hydride 1 Σ 1133 1796 663 0.631
PF5 Phosphorus pentafluoride 1 A1' 816 604 -212 1.350
PF5 Phosphorus pentafluoride 4 A2" 575 375 -200 1.533
PF5 Phosphorus pentafluoride 6 E' 533 339 -194 1.571
PF5 Phosphorus pentafluoride 7 torsion E' 174 77 -97 2.246
PF5 Phosphorus pentafluoride 8 E" 520 328 -192 1.586
NH3+ ammonia cation 2 A2" 903 653 -250 1.384
H2SO4 Sulfuric acid 3 A 1136 791 -345 1.436
H2SO4 Sulfuric acid 4 A 831 568 -263 1.463
H2SO4 Sulfuric acid 5 A 548 257 -291 2.130
H2SO4 Sulfuric acid 6 A 422 229 -192 1.838
H2SO4 Sulfuric acid 7 A 379 167 -212 2.269
H2SO4 Sulfuric acid 8 A 224 136 -88 1.642
H2SO4 Sulfuric acid 12 B 882 603 -278 1.461
H2SO4 Sulfuric acid 13 B 558 252 -306 2.212
H2SO4 Sulfuric acid 14 B 506 243 -263 2.085
H2SO4 Sulfuric acid 15 torsion B 288 204 -83 1.407
H2SO4 Sulfuric acid 15 torsion B 288 204 -83 1.407
NaF sodium fluoride 1 Σ 529 769 240 0.688
MgH2 magnesium dihydride 2 Σu 1572 2100 528 0.749
HNO3 Nitric acid 6 A' 647 460 -187 1.406
HNO3 Nitric acid 7 A' 579 376 -203 1.541
HNO3 Nitric acid 8 A" 762 487 -275 1.565
SOCl2 thionyl chloride 4 A' 194 119 -75 1.633
H2O2 Hydrogen peroxide 4 torsion A 371 104 -267 3.582
HN3 hydrogen azide 5 A' 534 367 -167 1.455
HN3 hydrogen azide 6 A" 607 415 -192 1.461
HN3+ Hydrazoic acid cation 4 A' 850 583 -267 1.459
F2SO Thionyl Fluoride 1 A' 1335 949 -386 1.406
F2SO Thionyl Fluoride 3 A' 530 339 -191 1.564
F2SO Thionyl Fluoride 4 A' 378 232 -146 1.627
F2SO Thionyl Fluoride 6 A" 393 260 -133 1.511
FOOF Perfluoroperoxide 2 A 630 917 287 0.687
FOOF Perfluoroperoxide 4 torsion A 202 144 -58 1.400
FOOF Perfluoroperoxide 5 B 614 1103 489 0.557
GaF3 Gallium trifluoride 2 A2" 202 127 -75 1.588
GaF3 Gallium trifluoride 3 E' 745 374 -371 1.992
GaF3 Gallium trifluoride 4 E' 192 -290 -482 -0.662
GeF4 Germanium tetrafluoride 3 T2 807 562 -245 1.436
GeF4 Germanium tetrafluoride 4 T2 274 190 -84 1.444
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.370
SiF4 Silicon tetrafluoride 4 T2 389 279 -110 1.392
IF5 pentafluoroiodine 1 A1 710 487 -223 1.458
IF5 pentafluoroiodine 2 A1 616 432 -184 1.425
IF5 pentafluoroiodine 4 B1 276 165 -111 1.668
IF5 pentafluoroiodine 5 B2 604 437 -167 1.381
IF5 pentafluoroiodine 9 E 189 118 -71 1.602
SeF6 Selenium hexafluoride 1 A1g 707 518 -189 1.365
SeF6 Selenium hexafluoride 4 T1u 437 273 -164 1.602
SeF6 Selenium hexafluoride 5 T2g 405 246 -159 1.646
SeF6 Selenium hexafluoride 6 T2u 264 170 -94 1.552
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.443
AsF5 Arsenic pentafluoride 6 E' 372 261 -111 1.426
AsF5 Arsenic pentafluoride 7 E' 123 57 -66 2.164
AsF5 Arsenic pentafluoride 8 E" 386 282 -104 1.370
BrF3 Bromine trifluoride 4 B1 242 165 -77 1.469
HSO3F Fluorosulfonic acid 3 A 1243 904 -339 1.375
HSO3F Fluorosulfonic acid 4 A 1150 804 -346 1.431
HSO3F Fluorosulfonic acid 5 A 896 625 -271 1.433
HSO3F Fluorosulfonic acid 6 A 823 578 -245 1.425
HSO3F Fluorosulfonic acid 7 A 562 255 -307 2.203
HSO3F Fluorosulfonic acid 8 A 551 252 -299 2.185
HSO3F Fluorosulfonic acid 9 A 518 239 -279 2.165
HSO3F Fluorosulfonic acid 10 A 409 231 -178 1.767
HSO3F Fluorosulfonic acid 11 A 390 172 -218 2.270
HSO3F Fluorosulfonic acid 12 A 266 161 -105 1.650
FNO3 Fluorine nitrate 7 A' 303 215 -88 1.410
FNO3 Fluorine nitrate 8 A" 709 450 -259 1.576
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.478
ClF3 Chlorine trifluoride 4 B1 328 184 -144 1.785
ClF3 Chlorine trifluoride 6 B2 442 299 -143 1.479
SO2Cl2 Sulfuryl chloride 1 A1 1205 835 -370 1.443
SO2Cl2 Sulfuryl chloride 2 A1 577 386 -191 1.495
SO2Cl2 Sulfuryl chloride 3 A1 408 235 -173 1.736
SO2Cl2 Sulfuryl chloride 4 A1 218 105 -113 2.081
SO2Cl2 Sulfuryl chloride 5 A2 282 152 -130 1.851
SO2Cl2 Sulfuryl chloride 6 B1 586 396 -190 1.481
SO2Cl2 Sulfuryl chloride 7 B1 388 206 -182 1.881
SO2Cl2 Sulfuryl chloride 8 B2 1434 927 -507 1.546
SO2Cl2 Sulfuryl chloride 9 B2 362 204 -158 1.773
NH2OH hydroxylamine 9 torsion A" 386 191 -195 2.019
HeH+ Helium hydride cation 1 Σ 2911 2178 -733 1.336
N2O Nitrous oxide 3 Π 589 381 -208 1.544
Cl3PO Phosphoryl chloride 3 A1 266 183 -83 1.452
Cl3PO Phosphoryl chloride 5 E 333 221 -112 1.510
Cl3PO Phosphoryl chloride 6 E 187 126 -61 1.485
PCl5 Phosphorus pentachloride 7 E' 100 56 -44 1.780
PCl5 Phosphorus pentachloride 8 E" 282 195 -87 1.444
OClO- Chlorine dioxide anion 1 A1 790 514 -276 1.537
OClO- Chlorine dioxide anion 2 A1 418 165 -253 2.538
OClO- Chlorine dioxide anion 3 B2 823 482 -341 1.706
OClO Chlorine dioxide 1 A1 946 655 -291 1.444
OClO Chlorine dioxide 2 A1 448 219 -228 2.042
OClO Chlorine dioxide 3 B2 1110 611 -499 1.816
NO2 Nitrogen dioxide 2 A1 750 553 -197 1.355
NO2+ Nitrogen dioxide cation 3 Πu 639 356 -283 1.793
BCl3+ Boron Trichloride cation 3 E' 1104 675 -429 1.636
N2O4 Dinitrogen tetroxide 4 torsion Au 82 61 -21 1.346
N2O4 Dinitrogen tetroxide 6 B1u 755 542 -213 1.393
N2O4 Dinitrogen tetroxide 7 B2g 657 440 -217 1.492
N2O4 Dinitrogen tetroxide 9 B2u 265 70 -195 3.789
N2O4 Dinitrogen tetroxide 11 B3g 480 354 -126 1.355
N2O4 Dinitrogen tetroxide 12 B3u 425 264 -161 1.609
N2O3 Dinitrogen trioxide 9 torsion A" 63 118 55 0.536
SF5 Sulfur pentafluoride 3 A1 554 322 -232 1.720
SF5 Sulfur pentafluoride 8 E 525 313 -211 1.675
SF5 Sulfur pentafluoride 9 E 387 181 -207 2.144
C3O Tricarbon monoxide 5 Π 109 169 60 0.644
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.691
GaO Gallium monoxide 1 Σ 755 1200 445 0.629
NaO2 Sodium superoxide 2 A1 391 629 238 0.621
NaO2 Sodium superoxide 3 B2 333 503 170 0.661
Li2O dilithium oxide 3 Πu 112 183 72 0.609
GaP Gallium monophosphide 1 Σ 284 476 192 0.596
SiC2 Silicon dicarbide 3 B2 196 -224 -420 -0.877
C3 carbon trimer 3 Πu 63 154 91 0.412
Ga2H6 digallane 13 B2u 760 499 -261 1.524
Ga2H6 digallane 17 B3u 1273 858 -415 1.483
Ga2H6 digallane 18 B3u 671 -757 -1428 -0.886
C4 Carbon tetramer 4 Πg 323 211 -112 1.529
NaLi lithium sodium 1 Σ 256 367 111 0.698
S3 Sulfur trimer 2 A1 281 573 292 0.491
NI3 Nitrogen triiodide 1 A1 279 399 120 0.699
NI3 Nitrogen triiodide 3 E 354 523 169 0.677
ClNO2 Nitryl chloride 4 B1 652 452 -200 1.443
P2H4 Diphosphine 7 A 169 125 -44 1.347
GaCl3 Gallium trichloride 3 E' 464 322 -142 1.442
GaCl3 Gallium trichloride 4 E' 131 -43 -174 -3.063
H2S2 Disulfane 4 torsion A 417 288 -130 1.450
SeF4 Selenium tetrafluoride 3 A1 361 565 204 0.639
SeF4 Selenium tetrafluoride 4 A1 156 496 340 0.314
SeF4 Selenium tetrafluoride 9 B2 409 278 -131 1.473
F3PO Phosphoryl fluoride 1 A1 1417 1047 -370 1.354
F3PO Phosphoryl fluoride 2 A1 873 636 -237 1.372
F3PO Phosphoryl fluoride 3 A1 472 303 -169 1.558
F3PO Phosphoryl fluoride 5 E 482 261 -221 1.846
F3PO Phosphoryl fluoride 6 E 336 195 -141 1.721
CuF Copper monofluoride 1 Σ 615 935 320 0.657
FSSF Difluorodisulfane 3 A 301 215 -86 1.402
FSSF Difluorodisulfane 4 torsion A 183 113 -70 1.617
XeF2 Xenon difluoride 1 Σg 517 312 -204 1.654
XeF2 Xenon difluoride 3 Πu 213 118 -95 1.803
XeF4 Xenon tetrafluoride 1 A1g 554 301 -253 1.839
XeF4 Xenon tetrafluoride 2 A2u 291 137 -154 2.131
XeF4 Xenon tetrafluoride 3 B1g 524 266 -258 1.973
XeF4 Xenon tetrafluoride 4 B2g 218 78 -140 2.802
XeF4 Xenon tetrafluoride 5 B2u 216 97 -119 2.222
XeF4 Xenon tetrafluoride 6 Eu 586 426 -160 1.377
XeF4 Xenon tetrafluoride 7 Eu 161 -41 -202 -3.905
KrF2 Krypton difluoride 3 Πu 235 146 -89 1.606
SiH2D2 silane-d2 8 B2 1601 2431 830 0.659
SF5Cl sulfur chloropentafluoride 3 A1 603 384 -218 1.568
SF5Cl sulfur chloropentafluoride 4 A1 404 276 -128 1.465
SF5Cl sulfur chloropentafluoride 5 B1 504 286 -218 1.761
SF5Cl sulfur chloropentafluoride 9 E 592 330 -262 1.794
SF5Cl sulfur chloropentafluoride 10 E 441 252 -189 1.752
SF5Cl sulfur chloropentafluoride 11 E 273 154 -119 1.775
H3PO Phosphine oxide 6 E 853 588 -265 1.452
GaF Gallium monofluoride 1 Σ 616 1055 440 0.583
MgH+ magnesium monohydride cation 1 Σ 1635 2067 433 0.791
C2H4O4 Formic acid dimer 2 Ag 2949 1968 -981 1.498
C2H4O4 Formic acid dimer 9 Ag 137 222 85 0.616
C2H4O4 Formic acid dimer 24 Bu 268 576 308 0.465
ClONO2 Chlorine nitrate 7 A' 273 194 -80 1.412
ClONO2 Chlorine nitrate 8 A" 711 460 -251 1.545
ClONO2 Chlorine nitrate 9 torsion A" 124 89 -34 1.385
NH4 Ammonium radical 2 E 1581 894 -687 1.769
ClOO chloroperoxy radical 3 A' 201 319 118 0.631
B4H10 Tetraborane(10) 11 A1 785 504 -281 1.558
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.734
B4H10 Tetraborane(10) 19 A2 662 376 -286 1.759
FSN Thiazyl fluoride 1 A' 1372 1020 -352 1.345
AlH4- Aluminum tetrahydride anion 3 T2 1628 2051 424 0.794
B5H9 pentaborane9 13 B1 240 611 371 0.393
B5H9 pentaborane9 18 B2 600 389 -211 1.544
AlP Aluminum monophosphide 1 Σ 470 699 229 0.673
AlP Aluminum monophosphide 1 Σ 379 563 184 0.673
OBrO Bromine dioxide radical 2 A1 312 205 -107 1.520
OBrO Bromine dioxide radical 3 B2 849 567 -282 1.497
OPCl Phosphorus oxychloride 2 A' 308 455 147 0.677
OPCl Phosphorus oxychloride 3 A' 492 276 -216 1.784
S2N2 Disulfur dinitride 6 B3u 474 291 -183 1.629
H2OH2O water dimer 6 A' 311 561 250 0.554
H2OH2O water dimer 7 A' 143 356 213 0.402
H2OH2O water dimer 8 A' 103 300 197 0.344
H2OH2O water dimer 10 A" 523 840 317 0.623
H2OH2O water dimer 11 A" 108 341 233 0.317
Na2 Sodium diatomic 1 Σg 158 424 267 0.372
F3- trifluoride anion 2 Σu 550 831 281 0.662
H2POH Phosphinous acid 9 A" 375 139 -236 2.693
H3+ hydrogen trimer cation 2 E' 2521 1776 -746 1.420
Mg2 Magnesium diatomic 1 Σg 48 266 219 0.180
ClOF3 Chlorine trifluoride oxide 1 A' 1222 651 -571 1.878
ClOF3 Chlorine trifluoride oxide 2 A' 694 475 -219 1.462
ClOF3 Chlorine trifluoride oxide 4 A' 482 231 -251 2.090
ClOF3 Chlorine trifluoride oxide 5 A' 319 198 -121 1.614
ClOF3 Chlorine trifluoride oxide 6 A' 224 74 -150 3.038
ClOF3 Chlorine trifluoride oxide 8 A" 499 248 -251 2.012
ClOF3 Chlorine trifluoride oxide 9 A" 412 236 -176 1.743
Al2 Aluminum diatomic 1 Σg 284 429 145 0.662
CHFCl Chlorofluoromethyl radical 6 A 540 342 -198 1.580
BrONO2 Bromine nitrate 8 A" 728 461 -267 1.579
NH2NN+ hydrazoic acid, protonated 6 A' 489 343 -146 1.428
NH2NN+ hydrazoic acid, protonated 9 A" 418 301 -117 1.387
H2CNCN cyanamide, methylene 3 A' 2208 2958 750 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2040 419 0.794
C2H3NO Nitrosoethylene 11 A' 490 277 -213 1.771
H2COO Dioxymethyl radical 8 A" 848 588 -260 1.442
SNO Nitrogen oxide sulfide 3 A' 792 425 -367 1.864
ONNO NO dimer 2 A1 239 518 279 0.462
ONNO NO dimer 3 A1 135 265 131 0.507
ONNO NO dimer 6 B2 429 654 225 0.656
INO Nitrosyl iodide 2 A' 216 522 306 0.413
INO Nitrosyl iodide 3 A' 470 286 -184 1.644
HOSH hydrogen thioperoxide 6 A 445 303 -143 1.472
ClONO chlorine nitrite 4 A' 406 599 193 0.678
ZnCN Zinc monocyanide 3 Π 212 397 185 0.534
HSO3 Hydroxysulfonyl radical 3 A 1296 896 -400 1.446
HSO3 Hydroxysulfonyl radical 4 A 1097 625 -472 1.755
HSO3 Hydroxysulfonyl radical 5 A 759 515 -244 1.474
HSO3 Hydroxysulfonyl radical 6 A 538 372 -166 1.445
ZnCH2 Zinc methylene 3 A1 514 765 251 0.672
ZnCH2 Zinc methylene 4 B1 525 993 468 0.529
ZnCH2 Zinc methylene 6 B2 544 313 -231 1.739
ONONO Nitrosyl nitrite 9 B2 380 569 189 0.668
NSO sulfinyl amidogen 1 A' 1202 835 -367 1.439
NSO sulfinyl amidogen 2 A' 1010 657 -353 1.537