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 C4H6O2 (2,3-Butanedione)

B1B95/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3062 44 Ag 3018  
2 Ag 2952 22 Ag 2930  
3 Ag 1763 44 Ag 1719  
4 Ag 1412 -12 Ag 1424  
5 Ag 1351 -15 Ag 1366  
6 Ag 1248 -26 Ag 1274  
7 Ag 971 -33 Ag 1004  
8 Ag 671 -14 Ag 685  
9 Ag 509 -105 Ag 614  
10 Ag 337 -32 Ag 369  
11 Au 3013 23 Au 2990  
12 Au 1406 -15 Au 1421  
13 Au 918 -193 Au 1111  
14 Au 333 -6 Au 339  
15 Au 85        
16 Au 50 2 Au 48  
17 Bg 3013 35 Bg 2978  
18 Bg 1412 -12 Bg 1424  
19 Bg 1030 -79 Bg 1109  
20 Bg 599 61 Bg 538  
21 Bg 74 -166 Bg 240  
22 Bu 3062 51 Bu 3011  
23 Bu 2951 25 Bu 2926  
24 Bu 1762 44 Bu 1718  
25 Bu 1412 -9 Bu 1421  
26 Bu 1339 -14 Bu 1353  
27 Bu 1097 -14 Bu 1111  
28 Bu 883 -44 Bu 927  
29 Bu 518 -16 Bu 534  
30 Bu 216 -34 Bu 250  
The calculated vibrational frequencies were scaled by 0.9586

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.