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)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3031 25 A1 3006  
2 A1 1533 66 A1 1467  
3 A1 1171 -96 A1 1267  
4 A1 1095 -51 A1 1146  
5 A1 776 -81 A1 857  
6 A2 3100 37 A2 3063  
7 A2 1166 116 A2 1050  
8 A2 971 -49 A2 1020  
9 B1 3118 53 B1 3065  
10 B1 1079 -67 B1 1146  
11 B1 822 25 B1 797  
12 B2 3020 14 B2 3006  
13 B2 1517 58 B2 1459  
14 B2 1101 -58 B2 1159  
15 B2 736 -88 B2 824  
The calculated vibrational frequencies were scaled by 0.9692

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.