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 CH3COOH (Acetic acid)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3304 -279 A' 3583  
2 A' 3098 47 A' 3051  
3 A' 2983 39 A' 2944  
4 A' 1724 -64 A' 1788  
5 A' 1471 41 A' 1430  
6 A' 1379 -3 A' 1382  
7 A' 1323 59 A' 1264  
8 A' 1126 -56 A' 1182  
9 A' 948 -41 A' 989  
10 A' 810 -37 A' 847  
11 A' 537 -120 A' 657  
12 A' 389   A'   questionable (581 listed)
13 A" 3046 50 A" 2996  
14 A" 1482 52 A" 1430  
15 A" 1053 5 A" 1048  
16 A" 667 25 A" 642  
17 A" 535 1 A" 534  
18 A" 77 -16 A" 93  
The calculated vibrational frequencies were scaled by 0.9909

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.