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 mPW1PW91/aug-cc-pVDZ
Calculated values were scaled by 0.9583.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.635
CH3CONH2 Acetamide 20 A 259 199 -60 1.300
CH3COOH Acetic acid 18 A" 93 61 -32 1.531
CH3OH Methyl alcohol 12 A" 200 298 98 0.670
C2H6O2S Dimethyl sulfone 20 B1 262 191 -71 1.373
CH3COOCH3 methyl acetate 27 A" 110 23 -87 4.739
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.726
C5H12 Pentane 23 A2 131 104 -27 1.261
C4H8S Thiophene, tetrahydro- 5 A 1464 2955 1491 0.495
C4H8S Thiophene, tetrahydro- 6 A 1441 2955 1514 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2940 1619 0.449
C4H8S Thiophene, tetrahydro- 8 A 1276 2939 1663 0.434
C4H8S Thiophene, tetrahydro- 12 A 888 1402 514 0.633
C4H8S Thiophene, tetrahydro- 13 A 829 1300 471 0.638
C4H8S Thiophene, tetrahydro- 14 A 822 1273 451 0.646
C4H8S Thiophene, tetrahydro- 15 A 678 1243 565 0.546
C4H8S Thiophene, tetrahydro- 16 A 472 1223 751 0.386
C4H8S Thiophene, tetrahydro- 17 A 290 1184 894 0.245
C5H8 Cyclopentene 18 A' 254 135 -119 1.880
C4H2 Diacetylene 7 Πg 482 205 -277 2.356
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.669
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.416
C3H6O Oxetane 18 B1 90 34 -55 2.613
HCNO fulminic acid 5 Π 224 176 -48 1.270
CH3OC2H5 Ethane, methoxy- 29 A" 248 194 -54 1.279
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 294 -156 1.531
C4N2 2-Butynedinitrile 7 Πg 263 203 -60 1.298
NaOH sodium hydroxide 3 Π 300 129 -171 2.318
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
CH2OH Hydroxymethyl radical 9 A 234 389 155 0.602
H2CCCCH2 Butatriene 16 B3g 330 174 -156 1.896
HCCN cyanomethylene 5 Π 129 -334 -463 -0.386
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 101 -257 3.528
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 167 -97 1.585
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.322
HClO4 perchloric acid 12 A" 191 134 -57 1.429
TiO2 Titanium dioxide 1 A1 959 335 -624 2.863
C3 carbon trimer 3 Πu 63 -115 -179 -0.549
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
ClOO chloroperoxy radical 2 A' 414 294 -120 1.406
ClOO chloroperoxy radical 3 A' 201 120 -82 1.683
Cl3- trichloride anion 2 Σu 327 259 -68 1.264
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.645
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.721
F3- trifluoride anion 2 Σu 550 430 -120 1.278
H2POH Phosphinous acid 9 A" 375 236 -140 1.592
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.593