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-)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2917 8 A1 2909  
2 A1 1410 29 A1 1381  
3 A1 711 -22 A1 733  
4 A2 238 40 A2 198  
5 E 2993 38 E 2955  
6 E 1471 20 E 1451  
7 E 1070 71 E 999  
8 E 326 -9 E 335  
9 T1 2991 16 T1 2975  
10 T1 1463 2 T1 1461  
11 T1 950 18 T1 932  
12 T1 299 96 T1 203  
13 T2 2998 39 T2 2959  
14 T2 2910 34 T2 2876  
15 T2 1495 20 T2 1475  
16 T2 1377 5 T2 1372  
17 T2 1254 -2 T2 1256  
18 T2 914 -11 T2 925  
19 T2 411 -7 T2 418  
The calculated vibrational frequencies were scaled by 0.9577

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.