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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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H12 (Propane, 2,2-dimethyl-)

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2912 3 A1 2909  
2 A1 1375 -6 A1 1381  
3 A1 711 -22 A1 733  
4 A2 234 36 A2 198  
5 E 2983 28 E 2955  
6 E 1427 -24 E 1451  
7 E 1043 44 E 999  
8 E 321 -14 E 335  
9 T1 2982 7 T1 2975  
10 T1 1420 -41 T1 1461  
11 T1 919 -13 T1 932  
12 T1 301 98 T1 203  
13 T2 2986 27 T2 2959  
14 T2 2904 28 T2 2876  
15 T2 1457 -18 T2 1475  
16 T2 1338 -34 T2 1372  
17 T2 1230 -26 T2 1256  
18 T2 906 -19 T2 925  
19 T2 403 -15 T2 418  
The calculated vibrational frequencies were scaled by 0.9518

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.