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 CH3COOCH3 (methyl acetate)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3083 48 A' 3035  
2 A' 3056 25 A' 3031  
3 A' 2983 17 A' 2966  
4 A' 2969 5 A' 2964  
5 A' 1686 -85 A' 1771  
6 A' 1509 49 A' 1460  
7 A' 1486 46 A' 1440  
8 A' 1400 -30 A' 1430  
9 A' 1389 14 A' 1375  
10 A' 1156 -92 A' 1248  
11 A' 1136 -23 A' 1159  
12 A' 987 -73 A' 1060  
13 A' 918 -62 A' 980  
14 A' 747 -97 A' 844  
15 A' 599 -40 A' 639  
16 A' 407 -22 A' 429  
17 A' 286 -17 A' 303  
18 A" 3043 38 A" 3005  
19 A" 3034 40 A" 2994  
20 A" 1519 59 A" 1460  
21 A" 1498 68 A" 1430  
22 A" 1102 -85 A" 1187  
23 A" 1054 18 A" 1036  
24 A" 561 -46 A" 607  
25 A" 166 -21 A" 187  
26 A" 87 -49 A" 136  
27 A" 33 -77 A" 110  
The calculated vibrational frequencies were scaled by 0.9935

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.