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 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