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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/6-311+G(3df,2p)
Calculated values were scaled by 0.967.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.624
C4H10O Ethoxy ethane 12 A1 240 188 -52 1.279
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.366
CH3COOH Acetic acid 18 torsion A" 93 72 -21 1.295
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.379
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.276
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.243
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.516
CH3CH2CH2CH3 Butane 8 Ag 1151 810 -341 1.421
CH3CH2CH2CH3 Butane 30 Bu 1461 2916 1455 0.501
CH3CH2CH2CH3 Butane 36 Bu 271 2978 2707 0.091
C3F6 hexafluoropropene 21 A" 60 33 -27 1.815
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.886
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 986 -405 1.411
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.681
C2H3NO3 Oxamic acid 3 A' 2600 3468 868 0.750
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 17 A" 815 648 -167 1.258
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.692
C3O2 Carbon suboxide 7 Πu 61 32 -29 1.897
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2415 4.639
C6H6 Benzvalene 10 A1 996 743 -253 1.340
H2CS- thioformaldehyde anion 4 B1 450 302 -148 1.493
NaOH sodium hydroxide 3 torsion Π 300 210 -90 1.430
CFCl2 dichlorofluoromethyl radical 2 A' 747 567 -180 1.317
C2H Ethynyl radical 3 torsion Π 372 294 -78 1.265
C4H9N Cyclobutylamine 21 A' 174 133 -41 1.306
CH2OH Hydroxymethyl radical 9 torsion A 234 396 162 0.591
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 148 -116 1.779
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.559
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.266
CH2Cl chloromethyl radical 4 B1 402 223 -179 1.806
CaBr2 Calcium dibromide 3 Πu 72 28 -44 2.575
BCl3+ Boron Trichloride cation 3 E' 1104 788 -316 1.401
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.242
SiC2 Silicon dicarbide 3 B2 196 119 -77 1.651
C3 carbon trimer 3 Πu 63 95 32 0.665
MgOH magnesium hydroxide 3 torsion Π 188 117 -71 1.609
S3 Sulfur trimer 2 A1 281 575 294 0.488
SiH2D2 silane-d2 6 B1 2183 1562 -621 1.397
SiH2D2 silane-d2 8 B2 1601 2162 561 0.741
Br3- tribromide anion 2 Σu 214 169 -45 1.267
GeF Germanium monofluoride 1 Σ 809 616 -193 1.314
ClOO chloroperoxy radical 2 A' 414 316 -98 1.311
ClOO chloroperoxy radical 3 A' 201 109 -93 1.853
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 786 -250 1.318
B5H9 pentaborane9 18 B2 600 459 -141 1.307
B5H9 pentaborane9 22 E 1409 1049 -360 1.343
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.659
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.697
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.371
NH2NN+ hydrazoic acid, protonated 6 A' 489 299 -190 1.636
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2224 603 0.729
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.428
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.610
ONNO NO dimer 2 A1 239 390 150 0.614
ONNO NO dimer 3 A1 135 289 154 0.466
ONNO NO dimer 4 torsion A2 117 229 112 0.510
ONNO NO dimer 6 B2 429 699 270 0.614