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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

CID/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3053 18 A' 3035  
2 A' 3050 19 A' 3031  
3 A' 2950 -16 A' 2966  
4 A' 2944 -20 A' 2964  
5 A' 1809 38 A' 1771  
6 A' 1474 14 A' 1460  
7 A' 1457 17 A' 1440  
8 A' 1442 12 A' 1430  
9 A' 1386 11 A' 1375  
10 A' 1278 30 A' 1248  
11 A' 1196 37 A' 1159  
12 A' 1085 25 A' 1060  
13 A' 975 -5 A' 980  
14 A' 860 16 A' 844  
15 A' 634 -5 A' 639  
16 A' 414 -15 A' 429  
17 A' 281 -22 A' 303  
18 A" 3026 21 A" 3005  
19 A" 3012 18 A" 2994  
20 A" 1462 2 A" 1460  
21 A" 1444 14 A" 1430  
22 A" 1163 -24 A" 1187  
23 A" 1051 15 A" 1036  
24 A" 598 -9 A" 607  
25 A" 176 -11 A" 187  
26 A" 154 18 A" 136  
27 A" 67 -43 A" 110  
The calculated vibrational frequencies were scaled by 0.9291

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.