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 C2H4O (Ethylene oxide)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3040 34 A1 3006  
2 A1 1488 21 A1 1467  
3 A1 1199 -68 A1 1267  
4 A1 1101 -45 A1 1146  
5 A1 758 -99 A1 857  
6 A2 3141 78 A2 3063  
7 A2 1169 119 A2 1050  
8 A2 954 -66 A2 1020  
9 B1 3158 93 B1 3065  
10 B1 1050 -96 B1 1146  
11 B1 805 8 B1 797  
12 B2 3029 23 B2 3006  
13 B2 1474 15 B2 1459  
14 B2 1083 -76 B2 1159  
15 B2 666 -158 B2 824  
The calculated vibrational frequencies were scaled by 0.9653

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.