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)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3644 94 A 3550  
2 A 3489 39 A 3450  
3 A 3067 100 A 2967  
4 A 3047 147 A 2900  
5 A 2950 90 A 2860  
6 A 1640 -93 A 1733  
7 A 1580 -20 A 1600  
8 A 1470 37 A 1433  
9 A 1450 17 A 1433  
10 A 1406 21 A 1385  
11 A 1319 0 A 1319  
12 A 1096 -38 A 1134  
13 A 1057 17 A 1040  
14 A 980 15 A 965  
15 A 813 -45 A 858  
16 A 628 3 A 625  
17 A 516 -32 A 548  
18 A 500 -7 A 507  
19 A 406 -21 A 427  
20 A 401 142 A 259  
21 A 40   A    
The calculated vibrational frequencies were scaled by 0.9663

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.