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 CH3CONH2 (Acetamide)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3603 53 A 3550  
2 A 3476 26 A 3450  
3 A 3011 44 A 2967  
4 A 2951 51 A 2900  
5 A 2893 33 A 2860  
6 A 1697 -36 A 1733  
7 A 1645 45 A 1600  
8 A 1482 49 A 1433  
9 A 1470 37 A 1433  
10 A 1421 36 A 1385  
11 A 1356 37 A 1319  
12 A 1127 -7 A 1134  
13 A 1078 38 A 1040  
14 A 1002 37 A 965  
15 A 834 -24 A 858  
16 A 668 43 A 625  
17 A 548 0 A 548  
18 A 540 33 A 507  
19 A 489 62 A 427  
20 A 411 152 A 259  
21 A 42   A    
The calculated vibrational frequencies were scaled by 0.9029

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.