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 C2H2N4 (sym-tetrazine)

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3085 75 Ag 3010  
2 Ag 1468 53 Ag 1415  
3 Ag 1042 33 Ag 1009  
4 Ag 731 -5 Ag 736  
5 Au 260 -75 Au 335  
6 B1u 3084 -2 B1u 3086  
7 B1u 1214 10 B1u 1204  
8 B1u 1061 -32 B1u 1093  
9 B2g 950 -44 B2g 994  
10 B2g 813 12 B2g 801  
11 B2u 1410 -38 B2u 1448  
12 B2u 1145 41 B2u 1104  
13 B2u 1065 182 B2u 883  
14 B3g 1533 8 B3g 1525  
15 B3g 1249 -41 B3g 1290  
16 B3g 618 -22 B3g 640  
17 B3u 878 -51 B3u 929  
18 B3u 43 -211 B3u 254  
The calculated vibrational frequencies were scaled by 0.989

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.