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 CH3COCH3 (Acetone)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3006 -13 A1 3019  
2 A1 2886 -51 A1 2937  
3 A1 1697 -34 A1 1731  
4 A1 1470 35 A1 1435  
5 A1 1417 53 A1 1364  
6 A1 1089 23 A1 1066  
7 A1 774 -3 A1 777  
8 A1 363 -22 A1 385  
9 A2 2951 -12 A2 2963  
10 A2 1466 40 A2 1426  
11 A2 921 44 A2 877  
12 A2 20 -57 A2 77  
13 B1 2959 -13 B1 2972  
14 B1 1483 29 B1 1454  
15 B1 1137 46 B1 1091  
16 B1 481 -3 B1 484  
17 B1 131 5 B1 125  
18 B2 3003 -16 B2 3019  
19 B2 2879 -58 B2 2937  
20 B2 1466 56 B2 1410  
21 B2 1415 51 B2 1364  
22 B2 1253 37 B2 1216  
23 B2 924 33 B2 891  
24 B2 513 -17 B2 530  
The calculated vibrational frequencies were scaled by 0.9125

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.