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 C6H5Cl (chlorobenzene)

MP2=FULL/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3065 -19 A1 3084  
2 A1 3050 -4 A1 3054  
3 A1 3027 -4 A1 3031  
4 A1 1533 -53 A1 1586  
5 A1 1449 -34 A1 1483  
6 A1 1177 3 A1 1174  
7 A1 1054 -38 A1 1092  
8 A1 995 -30 A1 1025  
9 A1 970 -34 A1 1003  
10 A1 669 -37 A1 706  
11 A1 378 -39 A1 417  
12 A2 834 -127 A2 961  
13 A2 781 -51 A2 832  
14 A2 384 -19 A2 403  
15 B1 824 -157 B1 981  
16 B1 810 -92 B1 902  
17 B1 691 -50 B1 741  
18 B1 506 -179 B1 685  
19 B1 436 -31 B1 467  
20 B1 174 -24 B1 198  
21 B2 3061 -37 B2 3098  
22 B2 3037 -30 B2 3067  
23 B2 1541 -57 B2 1598  
24 B2 1415 -33 B2 1448  
25 B2 1312 -14 B2 1326  
26 B2 1299 29 B2 1271  
27 B2 1168 11 B2 1157  
28 B2 1054 -14 B2 1068  
29 B2 606 -9 B2 615  
30 B2 270 -25 B2 295  
The calculated vibrational frequencies were scaled by 0.9501

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.