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)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2981 81 A1' 2900  
2 A1 2920 1763 A1' 1157  
3 A1 1454 951 A1' 503  
4 A1 1288   A1"   torsion
5 A1 766 -2149 A2" 2915  
6 A1 569 -614 A2" 1183  
7 A1 128 -485 A2" 613  
8 A2 2999 33 E' 2966  
9 A2 1441 -1525 E' 2966  
10 A2 624 -680 E' 1304  
11 A2 22 -1282 E' 1304  
12 B1 2998 2294 E' 704  
13 B1 1445 741 E' 704  
14 B1 741 607 E' 134  
15 B1 47 -87 E' 134  
16 B2 2981 138 E" 2843  
17 B2 2918 75 E" 2843  
18 B2 1445 11 E" 1434  
19 B2 1276 -158 E" 1434  
20 B2 655 35 E" 620  
21 B2 608 -12 E" 620  
The calculated vibrational frequencies were scaled by 0.9612

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.