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-)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2953 44 A1 2909  
2 A1 1435 54 A1 1381  
3 A1 689 -44 A1 733  
4 A2 272 74 A2 198  
5 E 3007 52 E 2955  
6 E 1518 67 E 1451  
7 E 1095 96 E 999  
8 E 334 -1 E 335  
9 T1 3005 30 T1 2975  
10 T1 1511 50 T1 1461  
11 T1 976 44 T1 932  
12 T1 322 119 T1 203  
13 T2 3013 54 T2 2959  
14 T2 2945 69 T2 2876  
15 T2 1544 69 T2 1475  
16 T2 1402 30 T2 1372  
17 T2 1249 -7 T2 1256  
18 T2 900 -25 T2 925  
19 T2 412 -6 T2 418  
The calculated vibrational frequencies were scaled by 0.9945

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.