National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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**
Calculated values were scaled by 0.9548.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.660
CH3CONH2 Acetamide 20 A 259 143 -116 1.807
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.263
C2H4+ Ethylene cation 4 Au 84 -478 -562 -0.176
CHONH2 formamide 12 A" 289 136 -153 2.123
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.291
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.431
C2F6 hexafluoroethane 4 A1u 68 41 -27 1.645
C3F8 perfluoropropane 13 A2 276 197 -79 1.404
CH3COOCH3 methyl acetate 26 A" 136 58 -78 2.357
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.808
CF2CCl2 difluorodichloroethylene 7 B1 1327 581 -746 2.286
CF2CCl2 difluorodichloroethylene 8 B1 989 319 -670 3.097
CF2CCl2 difluorodichloroethylene 11 B2 564 443 -121 1.272
CF2CCl2 difluorodichloroethylene 12 B2 323 171 -152 1.884
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.676
CH3CH2CHO Propanal 24 A" 135 95 -40 1.427
C5H8 Cyclopentene 18 A' 254 149 -105 1.710
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 519 168 0.676
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 337 -872 3.587
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 400 -133 1.331
C6F6 hexafluorobenzene 7 B2g 715 506 -209 1.412
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.371
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.334
C4H6O2 2,3-Butanedione 21 Bg 240 113 -127 2.116
C6H4 Benzyne 24 B2 472 371 -101 1.272
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.687
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.296
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.273
C3H6O Oxetane 18 B1 90 10 -80 9.163
C3O2 Carbon suboxide 7 Πu 61 113 52 0.539
C5H8 1,4-Pentadiene 16 A 137 282 145 0.486
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.260
SiF2+ Silicon difluoride cation 2 A1 350 277 -73 1.262
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
CH3 Methyl radical 2 A2" 606 421 -186 1.441
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.818
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.644
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.280
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.331
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.104
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.359
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.434
C3 carbon trimer 3 Πu 63 139 76 0.455
SF5Cl sulfur chloropentafluoride 5 B1 625 450 -175 1.389
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.638
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.649
H3O+ hydronium cation 2 A1 954 752 -202 1.268
ZnH2 Zinc hydride 3 Πu 633 482 -151 1.313
C2H4O4 Formic acid dimer 13 Au 1050 70 -980 15.096
ClOO chloroperoxy radical 2 A' 414 302 -112 1.372
ClOO chloroperoxy radical 3 A' 201 116 -86 1.741
H2OH2O water dimer 7 A' 143 211 68 0.677
H2OH2O water dimer 11 A" 108 164 56 0.659
H2OH2O water dimer 12 A" 88 67 -21 1.317
H2POH Phosphinous acid 9 A" 375 255 -120 1.470
ZnCH3 Zinc monomethyl 6 E 315 590 275 0.534
CH3BO Borane, methyloxo- 7 E 897 1421 524 0.631