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 mPW1PW91/6-31G(2df,p)
Calculated values were scaled by 0.9547.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 168 -91 1.542
CH3COOH Acetic acid 18 A" 93 71 -22 1.303
CH3OH Methyl alcohol 12 A" 200 309 109 0.646
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.269
C2H4+ Ethylene cation 4 Au 84 -427 -512 -0.197
CHONH2 formamide 12 A" 289 168 -121 1.718
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
C3H6O 2-Propen-1-ol 24 A 188 112 -77 1.687
C4H8S Thiophene, tetrahydro- 5 A 1464 2946 1482 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2946 1505 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2930 1609 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2929 1653 0.436
C4H8S Thiophene, tetrahydro- 12 A 888 1412 524 0.629
C4H8S Thiophene, tetrahydro- 13 A 829 1304 475 0.636
C4H8S Thiophene, tetrahydro- 14 A 822 1280 458 0.642
C4H8S Thiophene, tetrahydro- 15 A 678 1251 573 0.542
C4H8S Thiophene, tetrahydro- 16 A 472 1230 758 0.384
C4H8S Thiophene, tetrahydro- 17 A 290 1188 898 0.244
C5H8 Cyclopentene 18 A' 254 135 -119 1.878
C6F6 hexafluorobenzene 7 B2g 719 563 -156 1.276
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C6H4 Benzyne 24 B2 472 344 -128 1.374
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.313
C3H6O Oxetane 18 B1 90 57 -33 1.578
Zn(CH3)2 dimethyl zinc 11 E' 134 100 -34 1.335
C6H6 Benzvalene 10 A1 996 746 -250 1.336
H2CS- thioformaldehyde anion 4 B1 450 -49 -499 -9.139
NaOH sodium hydroxide 3 Π 300 127 -173 2.368
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.305
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.316
CH3OO methylperoxy radical 12 A" 170 125 -45 1.362
CH3 Methyl radical 2 A2" 606 451 -156 1.346
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.563
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.321
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.790
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.644
HCCN cyanomethylene 5 Π 129 -247 -376 -0.521
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.654
GaF3 Gallium trifluoride 4 E' 192 110 -82 1.744
CaF2 Calcium difluoride 2 A1 120 92 -28 1.307
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.439
Li2O dilithium oxide 3 Πu 112 160 48 0.699
C3 carbon trimer 3 Πu 63 124 60 0.513
TiO2 Titanium dioxide 1 A1 959 339 -620 2.826
ZnH2 Zinc hydride 3 Πu 633 397 -236 1.594
ClOO chloroperoxy radical 2 A' 414 304 -109 1.360
ClOO chloroperoxy radical 3 A' 201 124 -77 1.622
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.629
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.663
H2OH2O water dimer 7 A' 143 208 65 0.688
H2OH2O water dimer 8 A' 103 152 49 0.676
H2OH2O water dimer 11 A" 108 166 58 0.651
H2OH2O water dimer 12 A" 88 47 -41 1.861
H2POH Phosphinous acid 9 A" 375 260 -116 1.446
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.578
ZnCH3 Zinc monomethyl 6 E 315 571 256 0.551
ZnCN Zinc monocyanide 3 Π 212 132 -80 1.606