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 C2H3NO3 (Oxamic acid)

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3593 253 A' 3340  
2 A' 3593 364 A' 3229  
3 A' 3469 869 A' 2600 hydrogen bonded
4 A' 3468 1727 A' 1741  
5 A' 3457 1770 A' 1687  
6 A' 3456 1861 A' 1595  
7 A' 1785 315 A' 1470  
8 A' 1784 424 A' 1360  
9 A' 1717 476 A' 1241  
10 A' 1716 632 A' 1084  
11 A' 1551 720 A' 831  
12 A' 1551 864 A' 687  
13 A' 1382 826 A' 556  
14 A' 1381 926 A' 455  
15 A' 1289 961 A' 328  
16 A' 1288 304 A" 984  
17 A' 1165 350 A" 815  
18 A' 1163 418 A" 745  
19 A' 1060 579 A" 481  
20 A' 1060 745 A" 315  
21 A' 771 609 A" 162  
The calculated vibrational frequencies were scaled by 0.9642

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.