National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Compare vibrational frequencies in CCCBDB for CH2CHO (Vinyloxy radical)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3185        
2 A' 3057        
3 A' 2795 -33 A' 2828 CH stretch
4 A' 1901 373 A' 1528 CCO stretch
5 A' 1402 -84 A' 1486 CH2 scissors
6 A' 1369 -7 A' 1376 OCH deform
7 A' 1083 -60 A' 1143 CC stretch
8 A' 898 -59 A' 957 CC stretch
9 A' 472 -28 A' 500 CCO bend
10 A" 1028 325 A" 703 CHO wag
11 A" 644 87 A" 557 CH2 wag
12 A" 347 -57 A" 404 Torsion
The calculated vibrational frequencies were scaled by 0.9423

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.