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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 B3PW91/aug-cc-pVDZ
Calculated values were scaled by 0.9646.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.286
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.358
CH3CONH2 Acetamide 20 A 259 203 -56 1.274
CH3COOH Acetic acid 18 torsion A" 93 64 -29 1.455
CH3OH Methyl alcohol 12 torsion A" 200 296 96 0.676
C2H6O2S Dimethyl sulfone 20 B1 262 189 -73 1.384
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.407
CH3COOCH3 methyl acetate 27 torsion A" 110 29 -81 3.731
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.526
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 3006 2735 0.090
C5H12 Pentane 23 A2 131 104 -27 1.256
C3F6 hexafluoropropene 21 A" 60 31 -29 1.935
C5H8 Cyclopentene 18 torsion A' 254 131 -123 1.938
C4H2 Diacetylene 7 Πg 482 177 -305 2.723
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 999 -392 1.392
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 17 A" 815 654 -161 1.247
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.428
CH3CCCH3 2-Butyne 16 E" 371 295 -76 1.257
C3H6O Oxetane 18 B1 90 44 -46 2.034
C3O2 Carbon suboxide 7 Πu 61 -38 -99 -1.587
HCNO fulminic acid 5 torsion Π 224 114 -110 1.964
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.663
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C6H6 Benzvalene 10 A1 996 737 -259 1.352
H2CS- thioformaldehyde anion 4 B1 450 295 -155 1.526
C4N2 2-Butynedinitrile 7 Πg 263 198 -65 1.330
NaOH sodium hydroxide 3 torsion Π 300 130 -170 2.305
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.343
CFCl2 dichlorofluoromethyl radical 2 A' 747 590 -157 1.265
C2H Ethynyl radical 3 torsion Π 372 197 -175 1.888
CH2OH Hydroxymethyl radical 9 torsion A 234 390 156 0.600
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 169 -95 1.559
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 103 -255 3.462
H2CCCCH2 Butatriene 10 B2g 544 429 -115 1.268
H2CCCCH2 Butatriene 16 B3g 330 151 -179 2.184
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.328
CH2Cl chloromethyl radical 4 B1 402 205 -197 1.965
ClFO3 Perchloryl fluoride 6 E 405 325 -80 1.248
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.252
OClO- Chlorine dioxide anion 2 A1 418 331 -87 1.264
BCl3+ Boron Trichloride cation 3 E' 1104 809 -294 1.364
SiC2 Silicon dicarbide 3 B2 196 -51 -248 -3.834
C3 carbon trimer 3 Πu 63 -119 -182 -0.533
C4 Carbon tetramer 4 Πg 323 195 -128 1.661
S3 Sulfur trimer 2 A1 281 579 298 0.485
GeF Germanium monofluoride 1 Σ 809 619 -190 1.307
ClOO chloroperoxy radical 3 A' 201 94 -107 2.138
BH3PH3 borane phosphine 12 E 447 358 -89 1.248
B5H9 pentaborane9 13 B1 240 599 359 0.401
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 464 -136 1.293
B5H9 pentaborane9 22 E 1409 1016 -393 1.387
OPCl Phosphorus oxychloride 2 A' 308 473 165 0.652
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.739
Mg2 Magnesium diatomic 1 Σg 48 84 36 0.571
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.388
NH2NN+ hydrazoic acid, protonated 6 A' 489 304 -185 1.610
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2225 604 0.728
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.471
SNO Nitrogen oxide sulfide 3 A' 792 493 -299 1.608
ONNO NO dimer 1 A1 1868 401 -1467 4.658
ONNO NO dimer 5 B2 1789 712 -1077 2.512
AlNC Aluminum isocyanide 3 Π 100 58 -42 1.722
ZnCN Zinc monocyanide 3 Π 212 168 -44 1.265