National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
CH3COCl Acetyl Chloride 15 A" 166 123 -43 1.355
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
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
C5H8 Cyclopentene 18 A' 254 143 -111 1.782
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.532
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.670
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
COBr2 Carbonic dibromide 4 B1 757 523 -234 1.447
COBr2 Carbonic dibromide 6 B2 512 344 -168 1.490
CH3ONO Methyl nitrite 15 A" 186 105 -81 1.772
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1716 -1254 1.731
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1405 -1524 2.085
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1365 -360 1.264
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1150 -291 1.254
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1017 -369 1.363
C5H8O Methyl cyclopropyl ketone 10 A' 1352 933 -419 1.449
C5H8O Methyl cyclopropyl ketone 11 A' 1201 897 -304 1.339
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.613
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.053
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3030 2002 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1396 531 0.620
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
C5H8O Methyl cyclopropyl ketone 33 A" 601 1005 404 0.598
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
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.308
BF3+ boron trifluoride cation 3 E' 1662 964 -698 1.724
BF3+ boron trifluoride cation 4 E' 411 64 -347 6.384
AsH3+ Arsine cation 2 A1 452 670 218 0.675
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.421
PCl5 Phosphorus pentachloride 2 A1' 370 263 -107 1.405
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.482
NO3 Nitrogen trioxide 3 E' 1492 1145 -347 1.303
NO3 Nitrogen trioxide 4 E' 360 264 -96 1.365
C3 carbon trimer 3 Πu 63 150 87 0.422
CaOH Calcium monohydroxide 2 Σ 353 559 206 0.632
CaOH Calcium monohydroxide 3 Π 609 391 -218 1.558
TiO2 Titanium dioxide 1 A1 959 334 -625 2.872
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.415
SF5Cl sulfur chloropentafluoride 7 B2 505 298 -207 1.693
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.683
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
H2OH2O water dimer 8 A' 103 162 59 0.636
H2OH2O water dimer 11 A" 108 179 71 0.603
H2OH2O water dimer 12 A" 88 141 53 0.622
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
CH3BO Borane, methyloxo- 7 E 897 1399 502 0.641