National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1162 -221 Ag 1383  
2 Ag 791 -16 Ag 807  
3 Ag 394 129 Ag 265  
4 Au 97 15 Au 82  
5 B1u 1108 -153 B1u 1261  
6 B1u 719 -36 B1u 755  
7 B2g 688 31 B2g 657  
8 B2u 1401 -356 B2u 1757  
9 B2u 282 17 B2u 265  
10 B3g 1381 -337 B3g 1718  
11 B3g 495 15 B3g 480  
12 B3u 461 36 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9056

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.