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

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 NH2CONH2 (Urea)

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3543 -2 A1 3545  
2 A 3433 -7 A1 3440  
3 A1 1716 -24 A1 1740  
4 A 1646 56 A1 1590  
5 A1 1140 -5 A1 1145  
6 A 921 -19 A1 940  
7 A1 478 -77 A2 555 renumbered for comparisons
8 A 478 -1 A1 479 renumbered for comparisons
9 A2 231 -2 A2 233  
10 B 3540 5 B2 3535 renumbered for comparisons
11 B1 558 -2882 B2 3440 renumbered for comparisons
12 B 1619 29 B2 1590 renumbered for comparisons
13 B2 3540 2147 B2 1393 renumbered for comparisons
14 B 994 -10 B2 1004 renumbered for comparisons
15 B2 1619 834 B1 785 renumbered for comparisons
16 B 558 -22 B1 580 renumbered for comparisons
17 B2 994 451 B2 543 renumbered for comparisons
18 B 492 -8 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9026

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.