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/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3604 54 A 3550  
2 A 3465 15 A 3450  
3 A 3023 56 A 2967  
4 A 2968 68 A 2900  
5 A 2898 38 A 2860  
6 A 1665 -68 A 1733  
7 A 1625 25 A 1600  
8 A 1476 43 A 1433  
9 A 1463 30 A 1433  
10 A 1412 27 A 1385  
11 A 1338 19 A 1319  
12 A 1114 -20 A 1134  
13 A 1074 34 A 1040  
14 A 989 24 A 965  
15 A 824 -34 A 858  
16 A 646 21 A 625  
17 A 540 -8 A 548  
18 A 526 19 A 507  
19 A 478 51 A 427  
20 A 402 143 A 259  
21 A 9   A    
The calculated vibrational frequencies were scaled by 0.9004

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.