National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 CHONH2 (formamide)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3604 40 A' 3564  
2 A' 3464 25 A' 3439  
3 A' 2902 49 A' 2854  
4 A' 1688 -66 A' 1754  
5 A' 1603 26 A' 1577  
6 A' 1375 -15 A' 1390  
7 A' 1252 -6 A' 1258  
8 A' 1037 -9 A' 1046  
9 A' 544 -37 A' 581  
10 A" 1009 -12 A" 1021  
11 A" 661 59 A" 603  
12 A" 528 239 A" 289  
The calculated vibrational frequencies were scaled by 0.9577

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.