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

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 C4H4N2 (1,3-Diazine)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 6 A1 3082  
2 A1 3048 -5 A1 3053  
3 A1 3038 -11 A1 3049  
4 A1 1456 -116 A1 1572  
5 A1 1255 -210 A1 1465  
6 A1 1035 -120 A1 1155  
7 A1 982 -83 A1 1065  
8 A1 869 -100 A1 969  
9 A1 596 -83 A1 679  
10 A2 873 -87 A2 960  
11 A2 327 -71 A2 398  
12 B1 913 -120 B1 1033  
13 B1 851 -129 B1 980  
14 B1 697 -107 B1 804  
15 B1 684 -35 B1 719  
16 B1 282 -65 B1 347  
17 B2 3050 3 B2 3047  
18 B2 1452 -117 B2 1569  
19 B2 1340 -71 B2 1411  
20 B2 1246 -110 B2 1356  
21 B2 1112 -112 B2 1224  
22 B2 1089 -69 B2 1158  
23 B2 983 -88 B2 1071  
24 B2 554 -67 B2 621  
The calculated vibrational frequencies were scaled by 0.8955

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.