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

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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3637 92 A1 3545  
2 A' 3503 63 A1 3440  
3 A1 1688 -52 A1 1740  
4 A' 1612 22 A1 1590  
5 A1 1115 -30 A1 1145  
6 A' 945 5 A1 940  
7 A1 464 -91 A2 555 renumbered for comparisons
8 A' 557 78 A1 479 renumbered for comparisons
9 A2 196 -37 A2 233  
10 A' 464 -3071 B2 3535 renumbered for comparisons
11 B1 557 -2883 B2 3440 renumbered for comparisons
12 A" 3495 1905 B2 1590 renumbered for comparisons
13 B2 3634 2241 B2 1393 renumbered for comparisons
14 A" 1423 419 B2 1004 renumbered for comparisons
15 B2 1600 815 B1 785 renumbered for comparisons
16 A" 538 -42 B1 580 renumbered for comparisons
17 B2 985 442 B2 543 renumbered for comparisons
18 A" 197 -303 B1 500 renumbered for comparisons
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.