return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for Zn(CH3)2 (dimethyl zinc)

LSDA/6-31G(2df,p)

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1' 2978 2931   31 A1'   2900  
2 A1' 1175 1156   -1 A1'   1157  
3 A1' 587 578   75 A1'   503  
4 A1" 37 36    A1"     torsion
5 A2" 2977 2930   15 A2"   2915  
6 A2" 1177 1158   -25 A2"   1183  
7 A2" 662 652   39 A2"   613  
8 E' 3066 3017   51 E'   2966  
9 E' 1379 1356   52 E'   1304  
10 E' 707 696   -8 E'   704  
11 E' 105 103   -31 E'   134  
12 E" 3067 3018   175 E"   2843  
13 E" 1371 1349   -85 E"   1434  
14 E" 589 580   -40 E"   620  
The calculated vibrational frequencies were scaled by 0.984

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.