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 CH2ClCHClCH3 (Propane, 1,2-dichloro-)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3138 116 A 3022  
2 A 3079 75 A 3004  
3 A 3059 68 A 2991  
4 A 3055 85 A 2970  
5 A 3036 87 A 2949  
6 A 2975 67 A 2908  
7 A 1514 52 A 1462  
8 A 1508 49 A 1459  
9 A 1480 34 A 1446  
10 A 1417 26 A 1391  
11 A 1363 16 A 1347  
12 A 1245 -41 A 1286  
13 A 1226 -12 A 1238  
14 A 1163 -18 A 1181  
15 A 1108 -12 A 1120  
16 A 1037 -39 A 1076  
17 A 1008 -15 A 1023  
18 A 895 5 A 890  
19 A 830 -20 A 850  
20 A 617 -133 A 750  
21 A 572 -113 A 685  
22 A 400 -17 A 417  
23 A 314 -44 A 358  
24 A 252 -33 A 285  
25 A 247 -3 A 250  
26 A 187 -16 A 203  
27 A 109 1 A 108  
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.