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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

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

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 1419 -1490 A1 2909  
2 A 1419 38 A1 1381  
3 A1 2955 2222 A1 733  
4 A1 1385 1187 A2 198  
5 A1 710 -2245 E 2955  
6 A2 230 -2725 E 2955  
7 E 3013 1562 E 1451  
8 E 1426 427 E 999  
9 E 1053 718 E 335  
10 E 327 -2648 T1 2975  
11 T1 3012 37 T1 2975  
12 T1 1419 -42 T1 1461  
13 T1 931 -1 T1 932  
14 T1 305 102 T1 203  
15 T2 3018 59 T2 2959  
16 T2 2945 69 T2 2876  
17 T2 1457 -18 T2 1475  
18 T2 1345 -27 T2 1372  
19 T2 1225 -31 T2 1256  
20 T2 903 -22 T2 925  
21 T2 414 -4 T2 418  
The calculated vibrational frequencies were scaled by 1.0016

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.