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

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 C4H6O2 (2,3-Butanedione)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3007 -11 Ag 3018  
2 Ag 2906 -24 Ag 2930  
3 Ag 1817 98 Ag 1719  
4 Ag 1417 -7 Ag 1424  
5 Ag 1387 21 Ag 1366  
6 Ag 1285 11 Ag 1274  
7 Ag 1002 -2 Ag 1004  
8 Ag 682 -3 Ag 685  
9 Ag 520 -94 Ag 614  
10 Ag 350 -19 Ag 369  
11 Au 2970 -20 Au 2990  
12 Au 1423 2 Au 1421  
13 Au 955 -156 Au 1111  
14 Au 357 18 Au 339  
15 Au 132        
16 Au 46 -2 Au 48  
17 Bg 2970 -8 Bg 2978  
18 Bg 1426 2 Bg 1424  
19 Bg 1067 -42 Bg 1109  
20 Bg 617 79 Bg 538  
21 Bg 132 -108 Bg 240  
22 Bu 3007 -4 Bu 3011  
23 Bu 2906 -20 Bu 2926  
24 Bu 1793 75 Bu 1718  
25 Bu 1416 -5 Bu 1421  
26 Bu 1370 17 Bu 1353  
27 Bu 1115 4 Bu 1111  
28 Bu 898 -29 Bu 927  
29 Bu 532 -2 Bu 534  
30 Bu 232 -18 Bu 250  
The calculated vibrational frequencies were scaled by 0.9106

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.