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

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

Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3666 326 A' 3340  
2 A' 3663 434 A' 3229  
3 A' 3592 992 A' 2600 hydrogen bonded
4 A' 3592 1851 A' 1741  
5 A' 3463 1776 A' 1687  
6 A' 3462 1867 A' 1595  
7 A' 1861 391 A' 1470  
8 A' 1861 501 A' 1360  
9 A' 1770 529 A' 1241  
10 A' 1770 686 A' 1084  
11 A' 1603 772 A' 831  
12 A' 1603 916 A' 687  
13 A' 1436 880 A' 556  
14 A' 1436 981 A' 455  
15 A' 1309 981 A' 328  
16 A' 1309 325 A" 984  
17 A' 1195 380 A" 815  
18 A' 1195 450 A" 745  
19 A' 1093 612 A" 481  
20 A' 1093 778 A" 315  
21 A' 802 640 A" 162  
The calculated vibrational frequencies were scaled by 0.9042

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.