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

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

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2953 44 A1 2909  
2 A1 1362 -19 A1 1381  
3 A1 722 -11 A1 733  
4 A2 231 33 A2 198  
5 E 3027 72 E 2955  
6 E 1412 -39 E 1451  
7 E 1041 42 E 999  
8 E 331 -4 E 335  
9 T1 3026 51 T1 2975  
10 T1 1406 -55 T1 1461  
11 T1 917 -15 T1 932  
12 T1 306 103 T1 203  
13 T2 3030 71 T2 2959  
14 T2 2945 69 T2 2876  
15 T2 1444 -31 T2 1475  
16 T2 1321 -51 T2 1372  
17 T2 1225 -31 T2 1256  
18 T2 910 -15 T2 925  
19 T2 417 -1 T2 418  
The calculated vibrational frequencies were scaled by 0.9939

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.