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/cc-pVDZ
Calculated values were scaled by 0.9583.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.643
CH3COOH Acetic acid 18 A" 93 74 -19 1.263
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3COCH3 Acetone 12 A2 77 31 -46 2.467
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.315
C2H4+ Ethylene cation 4 Au 84 -441 -525 -0.191
CHONH2 formamide 12 A" 289 92 -197 3.147
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.449
C3F8 perfluoropropane 13 A2 276 208 -68 1.324
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.321
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.698
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 2940 1619 0.449
C4H8S Thiophene, tetrahydro- 8 A 1276 2939 1663 0.434
C4H8S Thiophene, tetrahydro- 12 A 888 1394 506 0.637
C4H8S Thiophene, tetrahydro- 13 A 829 1306 477 0.635
C4H8S Thiophene, tetrahydro- 14 A 822 1277 455 0.644
C4H8S Thiophene, tetrahydro- 15 A 678 1245 567 0.545
C4H8S Thiophene, tetrahydro- 16 A 472 1224 752 0.386
C4H8S Thiophene, tetrahydro- 17 A 290 1186 896 0.245
C5H8 Cyclopentene 18 A' 254 151 -103 1.680
NH2CN cyanamide 5 A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.458
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.686
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.257
C3H6O Oxetane 18 B1 90 56 -34 1.598
HCNO fulminic acid 5 Π 224 161 -63 1.389
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 -95 -545 -4.754
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.369
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CH3OO methylperoxy radical 12 A" 170 132 -38 1.284
CH3 Methyl radical 2 A2" 606 440 -166 1.378
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 152 -112 1.737
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.578
HCCN cyanomethylene 5 Π 129 -256 -385 -0.503
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.267
HClO4 perchloric acid 12 A" 191 147 -44 1.303
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.284
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.427
C3O Tricarbon monoxide 5 Π 109 159 50 0.687
C3 carbon trimer 3 Πu 63 117 54 0.541
TiO2 Titanium dioxide 1 A1 959 334 -625 2.873
SiH- silicon monohydride anion 1 Σ 2175 1730 -445 1.257
ClOO chloroperoxy radical 2 A' 414 287 -127 1.443
ClOO chloroperoxy radical 3 A' 201 131 -70 1.532
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2POH Phosphinous acid 9 A" 375 234 -142 1.605
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.596