return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

Bad vibrational frequency predictions

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 mPW1PW91/6-311G*
Calculated values were scaled by 0.9544.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 199 -60 1.302
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.644
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3COOH Acetic acid 18 A" 93 69 -24 1.349
C2Cl6 hexachloroethane 12 Eu 114 163 49 0.699
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 311 97 0.688
C2H4+ Ethylene cation 4 Au 84 -405 -489 -0.207
CHONH2 formamide 12 A" 289 212 -77 1.363
CH3COOCH3 methyl acetate 27 A" 110 36 -74 3.029
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.666
C4H8S Thiophene, tetrahydro- 5 A 1464 2944 1480 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2943 1502 0.490
C4H8S Thiophene, tetrahydro- 7 A 1321 2925 1604 0.452
C4H8S Thiophene, tetrahydro- 8 A 1276 2924 1648 0.436
C4H8S Thiophene, tetrahydro- 11 A 1023 1429 406 0.716
C4H8S Thiophene, tetrahydro- 12 A 888 1427 539 0.622
C4H8S Thiophene, tetrahydro- 13 A 829 1316 487 0.630
C4H8S Thiophene, tetrahydro- 14 A 822 1290 468 0.637
C4H8S Thiophene, tetrahydro- 15 A 678 1269 591 0.534
C4H8S Thiophene, tetrahydro- 16 A 472 1247 775 0.378
C4H8S Thiophene, tetrahydro- 17 A 290 1202 912 0.241
C5H8 Cyclopentene 18 A' 254 147 -107 1.729
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.305
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.663
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
C6H6 Benzvalene 10 A1 996 739 -257 1.348
H2CS- thioformaldehyde anion 4 B1 450 -16 -466 -28.328
NaOH sodium hydroxide 3 Π 300 94 -206 3.191
ZnS Zinc sulfide 1 Σ 459 354 -105 1.295
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.291
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.269
ZnO zinc monoxide 1 Σ 720 568 -152 1.267
HCCN cyanomethylene 5 Π 129 -279 -407 -0.463
CH2OH Hydroxymethyl radical 9 A 234 437 203 0.536
CH3 Methyl radical 2 A2" 606 444 -162 1.366
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.637
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.289
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.815
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.660
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
ZnF Zinc monofluoride 1 Σ 620 467 -153 1.329
ZnCl Zinc monochloride 1 Σ 391 270 -121 1.447
CaF2 Calcium difluoride 2 A1 120 75 -45 1.598
TiO2 Titanium dioxide 1 A1 959 368 -591 2.608
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.438
OClO- Chlorine dioxide anion 2 A1 418 325 -93 1.287
SiH- silicon monohydride anion 1 Σ 2175 1727 -448 1.259
ZnH Zinc monohydride 1 Σ 1608 1101 -506 1.460
FO2 Dioxygen monofluoride 2 A' 579 369 -210 1.569
FO2 Dioxygen monofluoride 3 A' 376 213 -163 1.763
ClOO chloroperoxy radical 2 A' 414 269 -145 1.538
ClOO chloroperoxy radical 3 A' 201 125 -77 1.616
H3O+ hydronium cation 2 A1 954 686 -269 1.392
Cl3- trichloride anion 2 Σu 327 248 -79 1.320
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
OPCl Phosphorus oxychloride 2 A' 308 468 160 0.658
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.678
H2POH Phosphinous acid 9 A" 375 259 -116 1.447