National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 167 -97 1.585
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 101 -257 3.528
HCCN cyanomethylene 5 Π 129 -334 -463 -0.386
H2CCCCH2 Butatriene 16 B3g 330 174 -156 1.896
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
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
C3 carbon trimer 3 Πu 63 -115 -179 -0.549
TiO2 Titanium dioxide 1 A1 959 335 -624 2.863
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