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 B3LYP/TZVP
Calculated values were scaled by 0.9654.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 torsion A" 93 65 -28 1.422
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.307
CH3OH Methyl alcohol 12 torsion A" 200 304 104 0.658
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.367
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.282
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
C2H4+ Ethylene cation 4 torsion Au 84 -484 -568 -0.174
CH3SCH3+ dimethyl sulfide cation 15 B1 172 111 -61 1.551
CH3COCl Acetyl Chloride 15 torsion A" 166 129 -37 1.290
C3F8 perfluoropropane 13 A2 276 220 -56 1.252
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -54 -141 -1.597
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.245
CH3COOCH3 methyl acetate 27 torsion A" 110 26 -84 4.292
C6H4O2 parabenzoquinone 17 B2g 241 -86 -327 -2.810
C6H4O2 parabenzoquinone 30 B3u 109 87 -21 1.247
CH3CH2CH2CH3 Butane 36 Bu 271 2982 2711 0.091
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.420
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH2ClCHO chloroacetaldehyde 15 torsion A 27 57 30 0.472
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.251
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.663
C3F6 hexafluoropropene 21 A" 60 33 -27 1.829
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.887
C6F6 hexafluorobenzene 7 B2g 719 520 -199 1.383
C6F6 hexafluorobenzene 8 B2g 205 151 -54 1.358
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 983 -408 1.415
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.822
C2H3NO3 Oxamic acid 17 A" 815 643 -172 1.267
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.251
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C3H6O Oxetane 23 B2 1228 985 -243 1.247
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.277
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 666 -2413 4.626
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.314
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 192 -258 2.344
CaO Calcium monoxide 1 Σ 723 539 -183 1.340
LiOH lithium hydroxide 3 Π 257 371 114 0.692
NaOH sodium hydroxide 3 torsion Π 300 196 -104 1.532
SiF2+ Silicon difluoride cation 2 A1 350 260 -90 1.345
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.686
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.301
CFCl2 dichlorofluoromethyl radical 2 A' 747 571 -176 1.307
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.245
CH3OO methylperoxy radical 12 torsion A" 170 136 -34 1.249
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
CH2OH Hydroxymethyl radical 9 torsion A 234 402 168 0.582
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.814
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.620
HCCN cyanomethylene 5 Π 129 -222 -350 -0.582
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.275
CH2Cl chloromethyl radical 4 B1 402 181 -221 2.218
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.311
BF3+ boron trifluoride cation 5 B2 1791 749 -1042 2.390
MgF2 Magnesium fluoride 3 Πu 165 130 -35 1.272
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.531
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.245
OClO- Chlorine dioxide anion 2 A1 418 317 -101 1.317
BCl3+ Boron Trichloride cation 3 E' 1104 781 -323 1.413
N2O3 Dinitrogen trioxide 9 torsion A" 63 136 73 0.465
Li2O dilithium oxide 3 Πu 112 87 -25 1.284
C3 carbon trimer 3 Πu 63 124 60 0.512
Fe(CO)5 Iron pentacarbonyl 15 E' 74 51 -23 1.445
HSSSH trisulfane 5 A' 240 190 -50 1.261
SiC2 Silicon dicarbide 3 B2 196 -84 -280 -2.348
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.270
GeF Germanium monofluoride 1 Σ 809 611 -199 1.325
FOO Dioxygen monofluoride radical 3 A' 376 171 -205 2.203
ClOO chloroperoxy radical 2 A' 414 274 -140 1.510
ClOO chloroperoxy radical 3 A' 201 110 -92 1.836
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
CaS Calcium sulfide 1 Σ 459 345 -113 1.328
H3O+ hydronium cation 2 A1 954 730 -224 1.307
Mg2 Magnesium diatomic 1 Σg 48 1 -47 39.795
SNO Nitrogen oxide sulfide 3 A' 792 496 -297 1.599
B4H10 Tetraborane(10) 36 B2 236 347 111 0.680
B5H9 pentaborane9 13 B1 240 604 364 0.397
B5H9 pentaborane9 16 B2 1036 781 -255 1.326
B5H9 pentaborane9 18 B2 600 459 -141 1.306
B5H9 pentaborane9 22 E 1409 1051 -358 1.341
OPCl Phosphorus oxychloride 2 A' 308 458 150 0.673
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.740
H2OH2O water dimer 8 A' 103 152 49 0.675
H2OH2O water dimer 12 A" 88 127 39 0.695
H2POH Phosphinous acid 9 A" 375 240 -135 1.563
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.387
ZnCH3 Zinc monomethyl 6 E 315 573 258 0.550
NH2NN+ hydrazoic acid, protonated 6 A' 489 103 -386 4.756
H2CNCN cyanamide, methylene 3 A' 2208 2960 752 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2229 608 0.727
B4H10 Tetraborane(10) 10 A1 827 654 -173 1.264
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.455
B4H10 Tetraborane(10) 12 A1 559 209 -350 2.678
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.634
ClONO chlorine nitrite 5 A' 270 212 -58 1.276
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.430
ONNO NO dimer 2 A1 239 384 145 0.623
ONNO NO dimer 3 A1 135 275 141 0.489
ONNO NO dimer 4 torsion A2 117 226 109 0.517
ONNO NO dimer 6 B2 429 686 257 0.626