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
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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)

CID/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3058 23 A' 3035  
2 A' 3038 7 A' 3031  
3 A' 2944 -22 A' 2966  
4 A' 2934 -30 A' 2964  
5 A' 1694 -77 A' 1771  
6 A' 1491 31 A' 1460  
7 A' 1471 31 A' 1440  
8 A' 1450 20 A' 1430  
9 A' 1413 38 A' 1375  
10 A' 1263 15 A' 1248  
11 A' 1171 12 A' 1159  
12 A' 1055 -5 A' 1060  
13 A' 962 -18 A' 980  
14 A' 806 -38 A' 844  
15 A' 620 -19 A' 639  
16 A' 404 -25 A' 429  
17 A' 260 -43 A' 303  
18 A" 3022 17 A" 3005  
19 A" 3003 9 A" 2994  
20 A" 1479 19 A" 1460  
21 A" 1469 39 A" 1430  
22 A" 1138 -49 A" 1187  
23 A" 1071 35 A" 1036  
24 A" 572 -35 A" 607  
25 A" 166 -21 A" 187  
26 A" 118 -18 A" 136  
27 A" 87 -23 A" 110  
The calculated vibrational frequencies were scaled by 0.9352

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.