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/cc-pVTZ
Calculated values were scaled by 0.9594.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.291
C4H10O Ethoxy ethane 20 A2 137 98 -39 1.397
CH3CONH2 Acetamide 20 A 259 155 -104 1.673
CH3OH Methyl alcohol 12 torsion A" 200 296 96 0.676
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.307
C2H4+ Ethylene cation 4 torsion Au 84 -378 -462 -0.222
CHONH2 formamide 12 torsion A" 289 154 -135 1.880
CH3SCH3+ dimethyl sulfide cation 15 B1 172 128 -44 1.349
CH3COCl Acetyl Chloride 15 torsion A" 166 131 -35 1.263
C3F8 perfluoropropane 13 A2 276 217 -59 1.269
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -23 -110 -3.837
CH3COOCH3 methyl acetate 27 torsion A" 110 44 -66 2.523
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.526
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.413
CH3CH2CH2CH3 Butane 36 Bu 271 2990 2719 0.091
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.709
CH2ClCHO chloroacetaldehyde 15 A" 59 165 106 0.358
C3F6 hexafluoropropene 21 A" 60 37 -23 1.635
C5H8 Cyclopentene 18 torsion A' 254 147 -107 1.733
NH2CN cyanamide 5 torsion A' 408 585 177 0.698
C4H6O2 2,3-Butanedione 21 torsion Bg 240 112 -128 2.134
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 999 -392 1.393
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.264
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.260
C2H3NO3 Oxamic acid 21 A" 162 61 -101 2.676
C3H6O Oxetane 18 B1 90 19 -70 4.620
HCNO fulminic acid 5 torsion Π 224 -152 -377 -1.470
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2414 4.630
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C5H8 1,4-Pentadiene 33 torsion B 331 100 -231 3.306
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.294
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 167 -283 2.697
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.266
CFCl2 dichlorofluoromethyl radical 2 A' 747 584 -163 1.280
C2H+ Ethynyl cation 3 Π 550 821 272 0.669
CH3OO methylperoxy radical 12 torsion A" 170 126 -44 1.349
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.565
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 146 -118 1.807
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.624
HCCN cyanomethylene 5 Π 129 -309 -438 -0.417
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.287
CH2Cl chloromethyl radical 4 B1 402 133 -269 3.020
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.288
BF3+ boron trifluoride cation 5 B2 1791 1112 -679 1.611
CaBr2 Calcium dibromide 3 Πu 72 30 -42 2.413
N2O4 Dinitrogen tetroxide 9 B2u 265 211 -54 1.253
N2O3 Dinitrogen trioxide 9 torsion A" 63 144 81 0.438
AsSe Arsenic monoselenide 1 Σ 280 503 223 0.557
SiC2 Silicon dicarbide 3 B2 196 145 -52 1.356
C3 carbon trimer 3 Πu 63 133 69 0.477
SiH2D2 silane-d2 6 B1 2183 1572 -611 1.389
SiH2D2 silane-d2 8 B2 1601 2175 574 0.736
GeF Germanium monofluoride 1 Σ 809 639 -170 1.266
ClOO chloroperoxy radical 2 A' 414 738 325 0.560
ClOO chloroperoxy radical 3 A' 201 430 229 0.468
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.261
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.429
B4H10 Tetraborane(10) 12 A1 559 209 -350 2.674
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.640
B4H10 Tetraborane(10) 36 B2 236 349 113 0.677
B5H9 pentaborane9 13 B1 240 599 359 0.401
B5H9 pentaborane9 16 B2 1036 783 -253 1.323
B5H9 pentaborane9 18 B2 600 462 -138 1.300
B5H9 pentaborane9 22 E 1409 1047 -362 1.346
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.653
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.707
Mg2 Magnesium diatomic 1 Σg 48 35 -13 1.375
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.378
ZnCH3 Zinc monomethyl 6 E 315 582 267 0.541
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2154 533 0.752
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.458
SNO Nitrogen oxide sulfide 3 A' 792 511 -281 1.551
ONNO NO dimer 2 A1 239 354 115 0.676
ONNO NO dimer 3 A1 135 296 161 0.455
ONNO NO dimer 4 torsion A2 117 243 126 0.481
ONNO NO dimer 6 B2 429 662 233 0.648