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 Zn(CH3)2 (dimethyl zinc)

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3003 103 A1' 2900  
2 A1 2930 1773 A1' 1157  
3 A1 1427 924 A1' 503  
4 A1 1281   A1"   torsion
5 A1 790 -2125 A2" 2915  
6 A1 622 -561 A2" 1183  
7 A1 153 -460 A2" 613  
8 A2 3025 59 E' 2966  
9 A2 1407 -1559 E' 2966  
10 A2 634 -670 E' 1304  
11 A2 44 -1260 E' 1304  
12 B1 3024 2320 E' 704  
13 B1 1414 710 E' 704  
14 B1 765 631 E' 134  
15 B1 65 -69 E' 134  
16 B2 3003 160 E" 2843  
17 B2 2928 85 E" 2843  
18 B2 1415 -19 E" 1434  
19 B2 1267 -167 E" 1434  
20 B2 669 49 E" 620  
21 B2 650 30 E" 620  
The calculated vibrational frequencies were scaled by 0.9836

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.