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-)

HF/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 935 -1974 A1 2909  
2 A 935 -446 A1 1381  
3 A1 2872 2139 A1 733  
4 A1 1416 1218 A2 198  
5 A1 696 -2259 E 2955  
6 A2 179 -2776 E 2955  
7 E 2918 1467 E 1451  
8 E 1455 456 E 999  
9 E 1068 733 E 335  
10 E 316 -2659 T1 2975  
11 T1 2916 -59 T1 2975  
12 T1 1450 -11 T1 1461  
13 T1 935 3 T1 932  
14 T1 262 59 T1 203  
15 T2 2927 -32 T2 2959  
16 T2 2859 -17 T2 2876  
17 T2 1481 6 T2 1475  
18 T2 1382 10 T2 1372  
19 T2 1253 -3 T2 1256  
20 T2 898 -27 T2 925  
21 T2 400 -18 T2 418  
The calculated vibrational frequencies were scaled by 0.9055

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.