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
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.282
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.367
CH3COOH Acetic acid 18 torsion A" 93 65 -28 1.422
CH3OH Methyl alcohol 12 torsion A" 200 304 104 0.658
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.307
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
CH3COOCH3 methyl acetate 27 torsion A" 110 26 -84 4.292
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.245
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.251
C6H4O2 parabenzoquinone 17 B2g 241 -86 -327 -2.810
C6H4O2 parabenzoquinone 30 B3u 109 87 -21 1.247
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.420
CH3CH2CH2CH3 Butane 36 Bu 271 2982 2711 0.091
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.663
CH2ClCHO chloroacetaldehyde 15 torsion A 27 57 30 0.472
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
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.277
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 983 -408 1.415
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.251
C2H3NO3 Oxamic acid 17 A" 815 643 -172 1.267
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.822
C3H6O Oxetane 23 B2 1228 985 -243 1.247
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
CH3OO methylperoxy radical 12 torsion A" 170 136 -34 1.249
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.245
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
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
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
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.270
Li2O dilithium oxide 3 Πu 112 87 -25 1.284
SiC2 Silicon dicarbide 3 B2 196 -84 -280 -2.348
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
H3O+ hydronium cation 2 A1 954 730 -224 1.307
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
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
B4H10 Tetraborane(10) 36 B2 236 347 111 0.680
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
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
CaS Calcium sulfide 1 Σ 459 345 -113 1.328
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
Mg2 Magnesium diatomic 1 Σg 48 1 -47 39.795
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
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.430
SNO Nitrogen oxide sulfide 3 A' 792 496 -297 1.599
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
ClONO chlorine nitrite 5 A' 270 212 -58 1.276