National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 C3H6O3 (1,3,5-Trioxane)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3075 55 A1 3020  
2 A1 2890 35 A1 2855  
3 A1 1528 51 A1 1477  
4 A1 1199 31 A1 1168  
5 A1 936 -34 A1 970  
6 A1 720 -29 A1 749  
7 A1 366 -110 A1 476  
8 A2 1381   A2    
9 A2 1224 -31 A2 1255  
10 A2 992   A2    
11 E 3070 50 E 3020  
12 E 2875 20 E 2855  
13 E 1510 33 E 1477  
14 E 1421 9 E 1412  
15 E 1289 -20 E 1309  
16 E 1167 -1 E 1168  
17 E 1045 -23 E 1068  
18 E 892 -43 E 935  
19 E 497 -27 E 524  
20 E 234 -73 E 307  
The calculated vibrational frequencies were scaled by 0.9029

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.