return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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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 B3PW91/6-31+G**
Calculated values were scaled by 0.9601.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.640
CH3COOH Acetic acid 18 A" 93 64 -29 1.463
CH3OH Methyl alcohol 12 A" 200 305 105 0.656
C2H4+ Ethylene cation 4 Au 84 -455 -539 -0.185
CH3COCl Acetyl Chloride 15 A" 166 123 -43 1.355
C3F8 perfluoropropane 13 A2 276 212 -64 1.301
CH3COOCH3 methyl acetate 27 A" 110 25 -85 4.466
C6H5NO2 Nitrobenzene 2 A1 3080 1584 -1496 1.945
C6H5NO2 Nitrobenzene 3 A1 3050 1454 -1596 2.097
C6H5NO2 Nitrobenzene 5 A1 1480 1150 -330 1.287
C6H5NO2 Nitrobenzene 10 A1 1002 667 -335 1.503
C6H5NO2 Nitrobenzene 11 A1 851 382 -469 2.228
C6H5NO2 Nitrobenzene 14 A2 975 398 -577 2.451
C6H5NO2 Nitrobenzene 15 A2 838 55 -783 15.116
C6H5NO2 Nitrobenzene 18 B1 998 773 -225 1.291
C6H5NO2 Nitrobenzene 19 B1 936 689 -247 1.359
C6H5NO2 Nitrobenzene 21 B1 704 425 -279 1.657
C6H5NO2 Nitrobenzene 22 B1 675 164 -511 4.124
C6H5NO2 Nitrobenzene 25 B2 3080 1616 -1464 1.906
C6H5NO2 Nitrobenzene 26 B2 3080 1569 -1511 1.963
C6H5NO2 Nitrobenzene 32 B2 1162 595 -567 1.952
C6H5NO2 Nitrobenzene 33 B2 1069 508 -561 2.104
C6H5NO2 Nitrobenzene 34 B2 613 246 -367 2.496
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.712
C4H8S Thiophene, tetrahydro- 5 A 1464 2952 1488 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2952 1511 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2934 1613 0.450
C4H8S Thiophene, tetrahydro- 8 A 1276 2934 1658 0.435
C4H8S Thiophene, tetrahydro- 12 A 888 1421 533 0.625
C4H8S Thiophene, tetrahydro- 13 A 829 1307 478 0.634
C4H8S Thiophene, tetrahydro- 14 A 822 1283 461 0.640
C4H8S Thiophene, tetrahydro- 15 A 678 1258 580 0.539
C4H8S Thiophene, tetrahydro- 16 A 472 1236 764 0.382
C4H8S Thiophene, tetrahydro- 17 A 290 1192 902 0.243
C5H8 Cyclopentene 18 A' 254 143 -111 1.782
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.670
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.532
C3H6O Oxetane 18 B1 90 32 -57 2.768
C3O2 Carbon suboxide 7 Πu 61 158 97 0.386
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
HCCBr bromoacetylene 5 Π 295 449 154 0.658
CH3ONO Methyl nitrite 15 A" 186 105 -81 1.772
C6H6 Benzvalene 10 A1 996 742 -254 1.343
H2CS- thioformaldehyde anion 4 B1 450 283 -167 1.591
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.298
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
CH3OO methylperoxy radical 12 A" 170 129 -41 1.320
CH2OH Hydroxymethyl radical 9 A 234 405 171 0.578
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 141 -123 1.867
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.659
HCCN cyanomethylene 5 Π 129 -265 -394 -0.486
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
OClO- Chlorine dioxide anion 2 A1 418 331 -87 1.264
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.482
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.261
C3O Tricarbon monoxide 5 Π 109 189 80 0.577
C3 carbon trimer 3 Πu 63 150 87 0.422
TiO2 Titanium dioxide 1 A1 959 334 -625 2.872
H3O+ hydronium cation 2 A1 954 748 -206 1.275
ClOO chloroperoxy radical 2 A' 414 321 -92 1.287
ClOO chloroperoxy radical 3 A' 201 106 -95 1.895
Cl3- trichloride anion 2 Σu 327 260 -67 1.256
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.648
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.700
H2POH Phosphinous acid 9 A" 375 254 -121 1.476
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.535