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/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3075 65 Ag 3010  
2 Ag 1454 39 Ag 1415  
3 Ag 1033 24 Ag 1009  
4 Ag 727 -9 Ag 736  
5 Au 258 -77 Au 335  
6 B1u 3074 -12 B1u 3086  
7 B1u 1206 2 B1u 1204  
8 B1u 1049 -44 B1u 1093  
9 B2g 944 -50 B2g 994  
10 B2g 800 -1 B2g 801  
11 B2u 1409 -39 B2u 1448  
12 B2u 1135 31 B2u 1104  
13 B2u 1053 170 B2u 883  
14 B3g 1515 -10 B3g 1525  
15 B3g 1259 -31 B3g 1290  
16 B3g 614 -26 B3g 640  
17 B3u 874 -55 B3u 929  
18 B3u 4i -258 B3u 254  
The calculated vibrational frequencies were scaled by 0.9813

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.