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 wB97X-D/TZVP
Calculated values were scaled by 0.955.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.695
C4H10O Ethoxy ethane 20 A2 137 74 -63 1.860
CH3COOH Acetic acid 18 torsion A" 93 -104 -197 -0.897
CH3OH Methyl alcohol 12 torsion A" 200 308 108 0.650
C2H6O2S Dimethyl sulfone 20 B1 262 205 -57 1.275
C2H4+ Ethylene cation 4 torsion Au 84 -439 -523 -0.191
CH3CHO+ acetaldehyde cation 15 A" 145 83 -62 1.742
CH3SCH3+ dimethyl sulfide cation 15 B1 172 111 -61 1.543
CH3CH(CH3)CH3 Isobutane 24 E 280 222 -58 1.261
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 31 -44 2.410
CH3COCH2CH3 2-Butanone 32 torsion A" 106 -42 -148 -2.526
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -131 -218 -0.662
CH3COOCH3 methyl acetate 27 torsion A" 110 -117 -227 -0.938
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.275
C6H4O2 parabenzoquinone 16 B2g 794 617 -177 1.288
C6H4O2 parabenzoquinone 17 B2g 241 -210 -451 -1.150
C6H4O2 parabenzoquinone 30 B3u 109 82 -26 1.319
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 97 -36 1.372
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.644
CH2ClCHO chloroacetaldehyde 15 A" 59 139 80 0.423
C4H2O3 Maleic Anhydride 11 A2 275 216 -59 1.273
C5H12 Pentane 23 A2 131 85 -46 1.550
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 125 -68 1.545
C3F6 hexafluoropropene 21 A" 60 30 -30 2.009
C5H8 Cyclopentene 18 torsion A' 254 155 -99 1.639
C6F6 hexafluorobenzene 7 B2g 719 558 -161 1.289
C6F6 hexafluorobenzene 8 B2g 205 155 -50 1.318
CH3CHFCH3 2-Fluoropropane 27 A" 243 189 -54 1.285
C4H6O2 2,3-Butanedione 16 torsion Au 48 -60 -108 -0.799
C4H6O2 2,3-Butanedione 21 torsion Bg 240 -39 -279 -6.132
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 999 -392 1.393
C5H12 Propane, 2,2-dimethyl- 12 T1 203 335 132 0.606
C2H3NO3 Oxamic acid 3 A' 2600 3468 868 0.750
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.278
C2H3NO3 Oxamic acid 21 A" 162 53 -109 3.046
C3H6O Oxetane 18 B1 90 -20 -110 -4.393
C3O2 Carbon suboxide 7 Πu 61 48 -13 1.277
CH3OC2H5 Ethane, methoxy- 29 A" 248 189 -59 1.312
CH3COF Acetyl fluoride 15 torsion A" 123 -48 -171 -2.574
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 672 -2407 4.583
C5H8 1,4-Pentadiene 16 A 137 278 141 0.494
C5H8 1,4-Pentadiene 17 torsion A 102 72 -30 1.417
C5H8 1,4-Pentadiene 17 torsion A 102 72 -30 1.417
C5H8 1,4-Pentadiene 33 torsion B 331 93 -238 3.544
C6H6 Benzvalene 10 A1 996 744 -252 1.338
C6H10 2-Hexyne 41 A" 88 41 -47 2.155
C5H8O Methyl cyclopropyl ketone 35 A" 125 53 -72 2.372
C5H8O Methyl cyclopropyl ketone 36 A" 61 41 -20 1.501
H2CS- thioformaldehyde anion 4 B1 450 214 -236 2.103
CaO Calcium monoxide 1 Σ 723 543 -179 1.330
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.324
CFCl2 dichlorofluoromethyl radical 2 A' 747 586 -161 1.275
C2H+ Ethynyl cation 3 Π 550 919 370 0.598
CH3OO methylperoxy radical 12 torsion A" 170 121 -49 1.403
CH2OH Hydroxymethyl radical 9 torsion A 234 404 170 0.579
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 861 -275 1.319
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 123 -141 2.144
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 73 -285 4.892
HCCN cyanomethylene 5 Π 129 -299 -428 -0.431
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
CH2Cl chloromethyl radical 4 B1 402 169 -233 2.376
C2Cl2+ dichloroacetylene cation 5 Πu 233 185 -48 1.258
BF3+ boron trifluoride cation 5 B2 1791 686 -1105 2.611
CaBr2 Calcium dibromide 3 Πu 72 48 -24 1.504
BCl3+ Boron Trichloride cation 3 E' 1104 755 -349 1.462
N2O3 Dinitrogen trioxide 9 torsion A" 63 132 69 0.479
AsSe Arsenic monoselenide 1 Σ 280 410 130 0.684
SiC2 Silicon dicarbide 3 B2 196 51 -145 3.842
C3 carbon trimer 3 Πu 63 100 37 0.634
S3 Sulfur trimer 2 A1 281 588 307 0.478
SiH2D2 silane-d2 6 B1 2183 1527 -656 1.430
SiH2D2 silane-d2 8 B2 1601 2113 512 0.758
H3O+ hydronium cation 2 A1 954 730 -224 1.307
Br3- tribromide anion 2 Σu 214 145 -69 1.472
GeF Germanium monofluoride 1 Σ 809 624 -185 1.296
FOO Dioxygen monofluoride radical 2 A' 579 407 -172 1.423
FOO Dioxygen monofluoride radical 3 A' 376 218 -158 1.728
ClOO chloroperoxy radical 2 A' 414 204 -210 2.030
ClOO chloroperoxy radical 3 A' 201 89 -112 2.260
Cl3- trichloride anion 2 Σu 327 213 -114 1.539
B5H9 pentaborane9 13 B1 240 586 346 0.409
B5H9 pentaborane9 16 B2 1036 782 -254 1.324
B5H9 pentaborane9 22 E 1409 1039 -370 1.356
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.655
H2OH2O water dimer 8 A' 103 159 56 0.650
H2OH2O water dimer 12 A" 88 139 51 0.633
H2POH Phosphinous acid 9 A" 375 260 -115 1.441
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.369
ZnCH3 Zinc monomethyl 6 E 315 568 253 0.555
NH2NN+ hydrazoic acid, protonated 6 A' 489 108 -381 4.515
H2CNCN cyanamide, methylene 3 A' 2208 2952 744 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2257 636 0.718
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.437
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.588