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/aug-cc-pVDZ
Calculated values were scaled by 0.9646.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 203 -56 1.274
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
CH3COOH Acetic acid 18 A" 93 64 -29 1.455
CH3OH Methyl alcohol 12 A" 200 299 99 0.669
C2H6O2S Dimethyl sulfone 20 B1 262 189 -73 1.384
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.731
C5H12 Pentane 23 A2 131 104 -27 1.256
C5H8 Cyclopentene 18 A' 254 131 -123 1.938
C4H2 Diacetylene 7 Πg 482 177 -305 2.723
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 17 A" 815 654 -161 1.247
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.428
CH3CCCH3 2-Butyne 16 E" 371 295 -76 1.257
C3H6O Oxetane 18 B1 90 44 -46 2.034
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C4N2 2-Butynedinitrile 7 Πg 263 198 -65 1.330
NaOH sodium hydroxide 3 Π 300 130 -170 2.305
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.343
C2H Ethynyl radical 3 Π 372 197 -175 1.888
CH2OH Hydroxymethyl radical 9 A 234 390 156 0.600
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 169 -95 1.559
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 103 -255 3.462
H2CCCCH2 Butatriene 10 B2g 544 429 -115 1.268
H2CCCCH2 Butatriene 16 B3g 330 151 -179 2.184
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.328
ClFO3 Perchloryl fluoride 6 E 405 325 -80 1.248
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.361
PCl5 Phosphorus pentachloride 2 A1' 370 271 -99 1.366
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.252
NO3 Nitrogen trioxide 3 E' 1492 1152 -341 1.296
NO3 Nitrogen trioxide 4 E' 360 261 -99 1.379
ClOO chloroperoxy radical 3 A' 201 94 -107 2.138
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.610
CH3BO Borane, methyloxo- 7 E 897 1372 475 0.654