return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.675
CH3COOH Acetic acid 11 A' 657 458 -199 1.435
CH3COOH Acetic acid 18 A" 93 53 -40 1.766
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 241 -92 1.383
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 Au 84 -244 -328 -0.344
CHONH2 formamide 12 A" 289 -331 -620 -0.872
HNCO Isocyanic acid 6 A" 656 462 -195 1.422
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 190 -86 1.450
CH3COCl Acetyl Chloride 15 A" 166 112 -54 1.477
CBr2F2 Methane, dibromodifluoro- 3 A1 140 295 155 0.474
CF3Cl Methane, chlorotrifluoro- 6 E 350 256 -94 1.366
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 A" 136 83 -53 1.632
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.577
CF2CCl2 difluorodichloroethylene 7 B1 1327 472 -855 2.813
CF2CCl2 difluorodichloroethylene 8 B1 989 247 -742 4.008
CF2CCl2 difluorodichloroethylene 11 B2 564 393 -171 1.437
CF2CCl2 difluorodichloroethylene 12 B2 323 134 -189 2.411
C6H5NO2 Nitrobenzene 36 B2 265 158 -107 1.674
C6H4O2 parabenzoquinone 30 B3u 109 78 -31 1.393
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 86 -32 1.370
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 90 -33 1.374
C3H6O 2-Propen-1-ol 24 A 188 77 -111 2.444
CH3OCHO methyl formate 18 A" 130 82 -48 1.592
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 128 -65 1.502
C2F4 Tetrafluoroethylene 7 B2g 508 346 -162 1.469
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.409
CH3CH2CHO Propanal 24 A" 135 82 -53 1.651
C4H8O2 1,4-Dioxane 19 Au 288 198 -90 1.453
CO2 Carbon dioxide 3 Πu 667 435 -232 1.534
C5H8 Cyclopentene 18 A' 254 35 -219 7.347
C4H8 cyclobutane 6 A1 199 68 -131 2.942
C3H4N2 1H-Pyrazole 21 A" 516 367 -149 1.408
C2H3N3 1H-1,2,4-Triazole 18 A" 640 397 -243 1.611
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
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 302 -907 4.004
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 345 -188 1.546
CF2O Carbonic difluoride 4 B1 774 556 -218 1.393
CF3CN Acetonitrile, trifluoro- 8 E 196 140 -56 1.398
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
C6F6 hexafluorobenzene 8 B2g 243 154 -89 1.574
C6F6 hexafluorobenzene 20 E2u 175 109 -66 1.605
NH2CN cyanamide 5 A' 408 585 177 0.697
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 116 -109 1.938
C4H6O2 2,3-Butanedione 16 Au 48 -8 -56 -5.659
C4H6O2 2,3-Butanedione 21 Bg 240 45 -195 5.382
C4H6O2 2,3-Butanedione 30 Bu 250 172 -78 1.456
C3O2 Carbon suboxide 7 Πu 61 115 54 0.532
HCNO fulminic acid 5 Π 224 -355 -579 -0.631
CH3COF Acetyl fluoride 15 A" 123 72 -51 1.702
C5H8 1,4-Pentadiene 16 A 137 266 129 0.515
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.526
CH3NO3 Methyl nitrate 11 A' 578 424 -154 1.362
CH3NO3 Methyl nitrate 16 A" 758 483 -275 1.568
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.611
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 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
GaAs Gallium arsenide 1 Σ 215 388 173 0.554
CaO Calcium monoxide 1 Σ 732 505 -227 1.451
GeO2 Germanium dioxide 2 Σu 1062 777 -284 1.365
GeO2 Germanium dioxide 3 Πu 196 110 -86 1.783
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
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 A1u 131 83 -48 1.569
FCO+ Carbonyl fluoride cation 3 Π 650 382 -268 1.703
C2H5 Ethyl radical 9 A' 528 380 -148 1.389
CH3OO methylperoxy radical 12 A" 170 106 -64 1.597
CF3+ Trifluoromethyl cation 2 A2" 809 545 -264 1.484
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 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 A2 264 140 -124 1.879
C6H8 (Z)-hexa-1,3,5-triene 24 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
OH- hydroxide anion 1 Σ 3738 2436 -1303 1.535
SO2 Sulfur dioxide 2 A1 518 363 -155 1.426
SO2 Sulfur dioxide 3 B2 1362 932 -430 1.462
SO3 Sulfur trioxide 1 A1' 1065 696 -369 1.530
SO3 Sulfur trioxide 2 A2" 498 151 -347 3.305
SO3 Sulfur trioxide 3 E' 1391 889 -502 1.565
SO3 Sulfur trioxide 4 E' 530 247 -283 2.148
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
NaH sodium hydride 1 Σ 1172 1796 624 0.653
PF5 Phosphorus pentafluoride 1 A1' 816 604 -212 1.350
PF5 Phosphorus pentafluoride 4 A2" 575 375 -200 1.534
PF5 Phosphorus pentafluoride 6 E' 533 339 -194 1.573
PF5 Phosphorus pentafluoride 7 E' 174 77 -97 2.249
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 B 288 204 -83 1.407
NaF sodium fluoride 1 Σ 536 769 233 0.697
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 1.542
HNO3 Nitric acid 8 A" 762 486 -276 1.567
SOCl2 thionyl chloride 4 A' 194 119 -75 1.633
H2O2 Hydrogen peroxide 4 A 371 118 -253 3.146
HN3 hydrogen azide 5 A' 534 367 -167 1.455
HN3 hydrogen azide 6 A" 607 415 -192 1.463
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 A 202 144 -58 1.400
FOOF Perfluoroperoxide 5 B 614 1103 489 0.557
GaF3 Gallium trifluoride 2 A2" 202 113 -89 1.795
GaF3 Gallium trifluoride 3 E' 745 377 -368 1.977
GaF3 Gallium trifluoride 4 E' 192 -290 -482 -0.662
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.370
SiF4 Silicon tetrafluoride 4 T2 389 279 -110 1.392
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
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 A" 386 197 -189 1.957
ZnF Zinc monofluoride 1 Σ 620 460 -160 1.347
ZnCN Zinc monocyanide 2 Σ 418 715 297 0.584
N2O Nitrous oxide 3 Π 596 382 -215 1.563
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
OClO Chlorine dioxide 1 A1 946 653 -292 1.448
OClO Chlorine dioxide 2 A1 448 218 -229 2.051
OClO Chlorine dioxide 3 B2 1110 609 -501 1.823
NO2 Nitrogen dioxide 2 A1 750 554 -196 1.354
N2O4 Dinitrogen tetroxide 6 B1u 755 543 -212 1.391
N2O4 Dinitrogen tetroxide 7 B2g 657 442 -215 1.485
N2O4 Dinitrogen tetroxide 9 B2u 265 72 -193 3.678
N2O4 Dinitrogen tetroxide 11 B3g 480 355 -125 1.353
N2O4 Dinitrogen tetroxide 12 B3u 425 268 -157 1.586
N2O3 Dinitrogen trioxide 9 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
NaK Sodium Potassium 1 Σ 124 241 117 0.514
Li2O dilithium oxide 3 Πu 112 183 72 0.609
GaP Gallium monophosphide 1 Σ 284 476 192 0.596
C3 carbon trimer 3 Πu 63 154 91 0.412
C4 Carbon tetramer 4 Πg 323 211 -112 1.533
NaLi lithium sodium 1 Σ 257 367 110 0.699
ClNO2 Nitryl chloride 4 B1 652 452 -200 1.443
P2H4 H2PPH2 7 A 169 125 -44 1.347
GaCl3 Gallium trichloride 3 E' 464 326 -138 1.423
GaCl3 Gallium trichloride 4 E' 131 -40 -171 -3.249
H2S2 Disulfane 4 A 417 288 -130 1.450
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 623 935 313 0.666
KrF2 Krypton difluoride 3 Πu 235 146 -89 1.606
SF5Cl sulfur chloropentafluoride 3 A1 602 384 -218 1.566
SF5Cl sulfur chloropentafluoride 4 A1 402 276 -126 1.459
SF5Cl sulfur chloropentafluoride 5 B1 625 286 -339 2.183
SF5Cl sulfur chloropentafluoride 7 B2 505 192 -313 2.624
SF5Cl sulfur chloropentafluoride 9 E 579 330 -249 1.754
SF5Cl sulfur chloropentafluoride 10 E 441 252 -189 1.752
SF5Cl sulfur chloropentafluoride 11 E 397 154 -243 2.582
GaF Gallium monofluoride 1 Σ 622 1055 433 0.590
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 13 Au 1050 84 -966 12.538
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 A" 124 89 -34 1.385
ClOO chloroperoxy radical 3 A' 201 319 118 0.631
AlH4- Aluminum tetrahydride anion 3 T2 1628 2051 424 0.794
OBrO OBrO 2 A1 312 204 -109 1.534
OBrO OBrO 3 B2 849 570 -278 1.488
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 159 426 267 0.373
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 51 266 215 0.192
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 286 429 143 0.666
BrONO2 Bromine nitrate 8 A" 728 461 -267 1.579
ClONO chlorine nitrite 4 A' 406 599 193 0.678
CH3BO Borane, methyloxo- 7 E 897 1486 589 0.603
HSO3 HOSO2 3 A 1296 896 -400 1.446
HSO3 HOSO2 4 A 1097 625 -472 1.755
HSO3 HOSO2 5 A 759 515 -244 1.474
HSO3 HOSO2 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