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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

Compare vibrational frequencies in CCCBDB for C3H6O3 (1,3,5-Trioxane)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3079 59 A1 3020  
2 A1 2887 32 A1 2855  
3 A1 1511 34 A1 1477  
4 A1 1206 38 A1 1168  
5 A1 929 -41 A1 970  
6 A1 720 -29 A1 749  
7 A1 373 -103 A1 476  
8 A2 1377   A2    
9 A2 1223 -32 A2 1255  
10 A2 1005   A2    
11 E 3074 54 E 3020  
12 E 2871 16 E 2855  
13 E 1493 16 E 1477  
14 E 1421 9 E 1412  
15 E 1291 -18 E 1309  
16 E 1170 2 E 1168  
17 E 1047 -21 E 1068  
18 E 899 -36 E 935  
19 E 490 -34 E 524  
20 E 239 -68 E 307  
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.