return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 B2PLYP=FULL/TZVP
Calculated values were scaled by 0.9542.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 306 106 0.653
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.297
C6H6 Benzene 8 B2g 703 -953 -1656 -0.738
CHONH2 formamide 12 torsion A" 289 118 -171 2.444
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.464
C13H10 Fluorene 29 A2 566 293 -273 1.934
C13H10 Fluorene 30 A2 430 206 -224 2.089
C13H10 Fluorene 31 A2 270 118 -152 2.281
C13H10 Fluorene 32 A2 129 -511 -640 -0.252
C10H8 naphthalene 10 Au 970 767 -203 1.265
C10H8 naphthalene 12 Au 581 165 -416 3.526
C10H8 naphthalene 13 Au 195 -635 -830 -0.307
C10H8 naphthalene 27 B2g 770 280 -490 2.752
C10H8 naphthalene 28 B2g 461 -1272 -1733 -0.362
C10H8 naphthalene 47 B3u 476 343 -133 1.387
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 432 -263 1.608
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 125 -379 4.041
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -779 -931 -0.195
C6H5CHO benzaldehyde 32 A" 688 359 -329 1.916
C6H5CHO benzaldehyde 33 A" 450 347 -103 1.298
C6H5CHO benzaldehyde 34 A" 400 211 -189 1.894
C6H5CHO benzaldehyde 35 A" 217 103 -114 2.101
C6H5CHO benzaldehyde 36 torsion A" 111 -796 -907 -0.139
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 278 -409 2.470
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -699 -997 -0.426
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 93 -29 1.307
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.523
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.416
CH3CH2CH2CH3 Butane 36 Bu 271 2981 2710 0.091
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.652
C4H5N Pyrrole 16 B1 475 376 -98 1.261
CHSNH2 thioformamide 12 A" 393 286 -107 1.373
C3F6 hexafluoropropene 21 A" 60 33 -27 1.816
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 986 -405 1.411
C3H6O Oxetane 18 B1 90 39 -51 2.332
C3O2 Carbon suboxide 7 Πu 61 -24 -85 -2.539
HCNO fulminic acid 5 torsion Π 224 -107 -331 -2.093
C6H4F2 1,4-difluorobenzene 16 B2g 692 390 -302 1.776
C6H4F2 1,4-difluorobenzene 18 B2g 374 -461 -835 -0.810
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 381 -291 1.766
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 157 -276 2.759
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -667 -842 -0.262
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.663
P(CH3)3 trimethylphosphine 22 E 259 188 -71 1.375
C6H6 Benzvalene 10 A1 996 739 -257 1.348
H2CS- thioformaldehyde anion 4 B1 450 159 -291 2.823
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 248 -89 1.359
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.334
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.270
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.556
HCCN cyanomethylene 5 Π 129 -373 -502 -0.346
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 98 -304 4.118
BF3+ boron trifluoride cation 5 B2 1791 1126 -665 1.591
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.543
OClO- Chlorine dioxide anion 2 A1 418 320 -98 1.308
N2O4 Dinitrogen tetroxide 9 B2u 265 210 -55 1.262
AsSe Arsenic monoselenide 1 Σ 280 515 235 0.544
Li2O dilithium oxide 3 Πu 112 71 -41 1.573
SiC2 Silicon dicarbide 3 B2 196 -29 -225 -6.847
S3 Sulfur trimer 2 A1 281 534 253 0.526
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.396
SiH2D2 silane-d2 8 B2 1601 2164 563 0.740
GeF Germanium monofluoride 1 Σ 809 611 -198 1.324
B4H10 Tetraborane(10) 11 A1 785 545 -240 1.440
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.630
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.641
B4H10 Tetraborane(10) 36 B2 236 347 111 0.680
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 461 -139 1.301
B5H9 pentaborane9 22 E 1409 1052 -357 1.339
CaS Calcium sulfide 1 Σ 459 347 -112 1.324
OBrO Bromine dioxide radical 3 B2 849 3301 2452 0.257
OPCl Phosphorus oxychloride 2 A' 308 461 153 0.668
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.745
H2OH2O water dimer 8 A' 103 156 53 0.661
ClOF3 Chlorine trifluoride oxide 5 A' 319 249 -70 1.282
ClOF3 Chlorine trifluoride oxide 9 A" 412 327 -85 1.260
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
NH2NN+ hydrazoic acid, protonated 6 A' 489 361 -128 1.354
H2CNCN cyanamide, methylene 3 A' 2208 2960 752 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2151 530 0.754
C2H3NO Nitrosoethylene 11 A' 490 339 -151 1.446
SNO Nitrogen oxide sulfide 3 A' 792 515 -277 1.537
ONNO NO dimer 3 A1 135 274 139 0.492
ONNO NO dimer 4 torsion A2 117 230 113 0.509
ONNO NO dimer 6 B2 429 641 211 0.670