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 CH3COOCH3 (methyl acetate)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3062 27 A' 3035  
2 A' 3041 10 A' 3031  
3 A' 2939 -27 A' 2966  
4 A' 2930 -34 A' 2964  
5 A' 1662 -109 A' 1771  
6 A' 1476 16 A' 1460  
7 A' 1451 11 A' 1440  
8 A' 1447 17 A' 1430  
9 A' 1410 35 A' 1375  
10 A' 1272 24 A' 1248  
11 A' 1180 21 A' 1159  
12 A' 1062 2 A' 1060  
13 A' 961 -19 A' 980  
14 A' 805 -39 A' 844  
15 A' 605 -34 A' 639  
16 A' 390 -39 A' 429  
17 A' 249 -54 A' 303  
18 A" 3032 27 A" 3005  
19 A" 3006 12 A" 2994  
20 A" 1468 8 A" 1460  
21 A" 1455 25 A" 1430  
22 A" 1149 -38 A" 1187  
23 A" 1078 42 A" 1036  
24 A" 578 -29 A" 607  
25 A" 167 -20 A" 187  
26 A" 124 -12 A" 136  
27 A" 90 -20 A" 110  
The calculated vibrational frequencies were scaled by 0.9014

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.