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 CH3CONH2 (Acetamide)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3539 -11 A 3550  
2 A 3423 -27 A 3450  
3 A 3012 45 A 2967  
4 A 2956 56 A 2900  
5 A 2907 47 A 2860  
6 A 1737 4 A 1733  
7 A 1641 41 A 1600  
8 A 1501 68 A 1433  
9 A 1481 48 A 1433  
10 A 1409 24 A 1385  
11 A 1304 -15 A 1319  
12 A 1126 -8 A 1134  
13 A 1079 39 A 1040  
14 A 985 20 A 965  
15 A 792 -66 A 858  
16 A 664 39 A 625  
17 A 539 -9 A 548  
18 A 535 28 A 507  
19 A 480 53 A 427  
20 A 405 146 A 259  
21 A 99   A    
The calculated vibrational frequencies were scaled by 0.9056

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.