return to home page

IV.C.1. (XIII.D.1.)

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3001 101 A1' 2900  
2 A1 2937 1780 A1' 1157  
3 A1 1461 958 A1' 503  
4 A1 1299   A1"   torsion
5 A1 786 -2129 A2" 2915  
6 A1 596 -587 A2" 1183  
7 A1 145 -468 A2" 613  
8 A2 3021 55 E' 2966  
9 A2 1443 -1523 E' 2966  
10 A2 632 -672 E' 1304  
11 A2 35 -1269 E' 1304  
12 B1 3020 2316 E' 704  
13 B1 1449 745 E' 704  
14 B1 761 627 E' 134  
15 B1 56 -78 E' 134  
16 B2 3000 157 E" 2843  
17 B2 2934 91 E" 2843  
18 B2 1450 16 E" 1434  
19 B2 1284 -150 E" 1434  
20 B2 666 46 E" 620  
21 B2 626 6 E" 620  
The calculated vibrational frequencies were scaled by 0.9909

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.