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 B1B95/6-31G(2df,p)
Calculated values were scaled by 0.9577.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 98 -161 2.642
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
CH3OH Methyl alcohol 12 A" 200 312 112 0.642
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.321
CHONH2 formamide 12 A" 289 173 -115 1.665
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
C2F6 hexafluoroethane 4 A1u 68 49 -19 1.376
C3F8 perfluoropropane 13 A2 276 198 -78 1.397
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.870
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.320
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
CH3CH2CHO Propanal 24 A" 135 95 -40 1.417
C5H8 Cyclopentene 18 A' 254 145 -109 1.748
C4H6O2 2,3-Butanedione 21 Bg 240 134 -106 1.794
C6H4 Benzyne 24 B2 472 334 -138 1.411
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.696
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.198
C3H6O Oxetane 18 B1 90 30 -60 3.031
Zn(CH3)2 dimethyl zinc 11 E' 134 100 -34 1.342
C5H8 1,4-Pentadiene 16 A 137 280 143 0.490
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.451
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.469
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.258
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1751 -1219 1.696
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1400 -1529 2.093
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1360 -365 1.268
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1147 -294 1.257
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1019 -367 1.361
C5H8O Methyl cyclopropyl ketone 10 A' 1352 936 -416 1.444
C5H8O Methyl cyclopropyl ketone 11 A' 1201 907 -294 1.324
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.606
C5H8O Methyl cyclopropyl ketone 13 A' 1096 355 -741 3.084
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3036 2008 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1392 527 0.621
C5H8O Methyl cyclopropyl ketone 33 A" 601 1005 404 0.598
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
NaOH sodium hydroxide 3 Π 300 139 -161 2.159
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.312
CH3 Methyl radical 2 A2" 606 427 -180 1.421
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 168 -47 1.282
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.799
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.632
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
BF3+ boron trifluoride cation 3 E' 1662 952 -709 1.745
BF3+ boron trifluoride cation 4 E' 411 -148 -559 -2.786
GaF3 Gallium trifluoride 4 E' 192 111 -81 1.732
ZnCN Zinc monocyanide 3 Π 212 133 -79 1.591
PCl5 Phosphorus pentachloride 2 A1' 370 283 -87 1.310
N2O3 Dinitrogen trioxide 9 A" 63 149 86 0.423
Li2O dilithium oxide 3 Πu 112 162 50 0.691
C3 carbon trimer 3 Πu 63 122 59 0.518
SF5Cl sulfur chloropentafluoride 5 B1 625 480 -145 1.303
SF5Cl sulfur chloropentafluoride 7 B2 505 324 -181 1.560
SF5Cl sulfur chloropentafluoride 11 E 397 255 -142 1.557
ZnH2 Zinc hydride 3 Πu 633 393 -240 1.611
Cl3- trichloride anion 2 Σu 327 258 -69 1.268
H2OH2O water dimer 11 A" 108 162 54 0.666
H2OH2O water dimer 12 A" 88 57 -31 1.531
H2POH Phosphinous acid 9 A" 375 262 -114 1.434
Mg2 Magnesium diatomic 1 Σg 51 74 23 0.689
ZnCH3 Zinc monomethyl 6 E 315 565 250 0.557
CH3BO Borane, methyloxo- 7 E 897 1393 496 0.644