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)

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3521 181 A' 3340  
2 A' 3388 159 A' 3229  
3 A' 3099 499 A' 2600 hydrogen bonded
4 A' 1768 27 A' 1741  
5 A' 1701 14 A' 1687  
6 A' 1577 -18 A' 1595  
7 A' 1368 -102 A' 1470  
8 A' 1297 -63 A' 1360  
9 A' 1145 -96 A' 1241  
10 A' 1078 -6 A' 1084  
11 A' 740 -91 A' 831  
12 A' 608 -79 A' 687  
13 A' 537 -19 A' 556  
14 A' 392 -63 A' 455  
15 A' 257 -71 A' 328  
16 A" 823 -161 A" 984  
17 A" 793 -22 A" 815  
18 A" 695 -50 A" 745  
19 A" 650 169 A" 481  
20 A" 440 125 A" 315  
21 A" 159 -3 A" 162  
The calculated vibrational frequencies were scaled by 0.9594

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.