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/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2987 -31 Ag 3018  
2 Ag 2897 -33 Ag 2930  
3 Ag 1828 109 Ag 1719  
4 Ag 1436 12 Ag 1424  
5 Ag 1397 31 Ag 1366  
6 Ag 1283 9 Ag 1274  
7 Ag 1008 4 Ag 1004  
8 Ag 677 -8 Ag 685  
9 Ag 521 -93 Ag 614  
10 Ag 352 -17 Ag 369  
11 Au 2951 -39 Au 2990  
12 Au 1441 20 Au 1421  
13 Au 967 -144 Au 1111  
14 Au 359 20 Au 339  
15 Au 129        
16 Au 47 -1 Au 48  
17 Bg 2951 -27 Bg 2978  
18 Bg 1445 21 Bg 1424  
19 Bg 1078 -31 Bg 1109  
20 Bg 622 84 Bg 538  
21 Bg 130 -110 Bg 240  
22 Bu 2988 -23 Bu 3011  
23 Bu 2897 -29 Bu 2926  
24 Bu 1806 88 Bu 1718  
25 Bu 1435 14 Bu 1421  
26 Bu 1386 33 Bu 1353  
27 Bu 1119 8 Bu 1111  
28 Bu 895 -32 Bu 927  
29 Bu 536 2 Bu 534  
30 Bu 233 -17 Bu 250  
The calculated vibrational frequencies were scaled by 0.9101

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.