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/TZVP
Calculated values were scaled by 0.9544.

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 1.298
C6H6 Benzene 8 B2g 703 -952 -1655 -0.738
CHONH2 formamide 12 torsion A" 289 112 -177 2.583
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.464
C10H8 naphthalene 10 Au 970 767 -203 1.265
C10H8 naphthalene 12 Au 581 164 -417 3.533
C10H8 naphthalene 13 Au 195 -636 -831 -0.307
C10H8 naphthalene 27 B2g 770 276 -494 2.788
C10H8 naphthalene 28 B2g 461 -1280 -1741 -0.360
C10H8 naphthalene 47 B3u 476 338 -138 1.409
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 427 -268 1.628
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 124 -380 4.051
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -794 -946 -0.191
C6H5CHO benzaldehyde 32 A" 688 357 -331 1.928
C6H5CHO benzaldehyde 33 A" 450 346 -104 1.301
C6H5CHO benzaldehyde 34 A" 400 211 -189 1.899
C6H5CHO benzaldehyde 35 A" 217 103 -114 2.110
C6H5CHO benzaldehyde 36 torsion A" 111 -797 -908 -0.139
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 276 -411 2.487
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -717 -1015 -0.415
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 93 -29 1.310
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.523
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.416
CH3CH2CH2CH3 Butane 36 Bu 271 2982 2711 0.091
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.651
C4H5N Pyrrole 16 B1 475 374 -100 1.269
CHSNH2 thioformamide 12 A" 393 283 -110 1.391
C3F6 hexafluoropropene 21 A" 60 33 -27 1.821
C3H4N2 1H-Imidazole 21 A" 539 428 -111 1.259
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 985 -406 1.412
C3H6O Oxetane 18 B1 90 37 -53 2.428
C3O2 Carbon suboxide 7 Πu 61 -42 -103 -1.466
HCNO fulminic acid 5 torsion Π 224 -120 -345 -1.860
C6H4F2 1,4-difluorobenzene 16 B2g 692 389 -303 1.781
C6H4F2 1,4-difluorobenzene 18 B2g 374 -467 -841 -0.800
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 377 -295 1.782
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 156 -277 2.772
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -686 -861 -0.255
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2421 4.678
P(CH3)3 trimethylphosphine 22 E 259 188 -71 1.374
C6H6 Benzvalene 10 A1 996 739 -257 1.349
H2CS- thioformaldehyde anion 4 B1 450 155 -295 2.896
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 235 -102 1.434
SiF2+ Silicon difluoride cation 2 A1 350 263 -87 1.333
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.269
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.556
HCCN cyanomethylene 5 Π 129 -378 -507 -0.341
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 88 -314 4.586
BF3+ boron trifluoride cation 5 B2 1791 1125 -666 1.592
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.538
OClO- Chlorine dioxide anion 2 A1 418 319 -99 1.309
AsSe Arsenic monoselenide 1 Σ 280 513 233 0.546
Li2O dilithium oxide 3 Πu 112 71 -41 1.572
SiC2 Silicon dicarbide 3 B2 196 -42 -238 -4.732
S3 Sulfur trimer 2 A1 281 534 253 0.526
SiH2D2 silane-d2 6 B1 2183 1565 -618 1.395
SiH2D2 silane-d2 8 B2 1601 2165 564 0.739
GeF Germanium monofluoride 1 Σ 809 612 -197 1.323
B4H10 Tetraborane(10) 10 A1 827 657 -170 1.258
B4H10 Tetraborane(10) 11 A1 785 544 -241 1.442
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.637
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.642
B4H10 Tetraborane(10) 36 B2 236 347 111 0.681
B5H9 pentaborane9 13 B1 240 599 359 0.401
B5H9 pentaborane9 16 B2 1036 779 -257 1.331
B5H9 pentaborane9 18 B2 600 461 -139 1.302
B5H9 pentaborane9 22 E 1409 1052 -357 1.339
CaS Calcium sulfide 1 Σ 459 347 -112 1.321
OBrO Bromine dioxide radical 3 B2 849 3436 2588 0.247
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 0.660
ClOF3 Chlorine trifluoride oxide 5 A' 319 249 -70 1.282
ClOF3 Chlorine trifluoride oxide 9 A" 412 327 -85 1.261
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.385
NH2NN+ hydrazoic acid, protonated 6 A' 489 365 -124 1.341
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2150 529 0.754
C2H3NO Nitrosoethylene 11 A' 490 339 -151 1.446
SNO Nitrogen oxide sulfide 3 A' 792 516 -277 1.536
ONNO NO dimer 3 A1 135 273 139 0.492
ONNO NO dimer 4 torsion A2 117 230 113 0.509
ONNO NO dimer 6 B2 429 640 211 0.670