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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2979 79 A1' 2900  
2 A1 2917 1760 A1' 1157  
3 A1 1450 947 A1' 503  
4 A1 1285   A1"   torsion
5 A1 761 -2154 A2" 2915  
6 A1 565 -618 A2" 1183  
7 A1 124 -489 A2" 613  
8 A2 2996 30 E' 2966  
9 A2 1438 -1528 E' 2966  
10 A2 621 -683 E' 1304  
11 A2 17 -1287 E' 1304  
12 B1 2995 2291 E' 704  
13 B1 1442 738 E' 704  
14 B1 737 603 E' 134  
15 B1 45 -89 E' 134  
16 B2 2979 136 E" 2843  
17 B2 2915 72 E" 2843  
18 B2 1442 8 E" 1434  
19 B2 1273 -161 E" 1434  
20 B2 651 31 E" 620  
21 B2 605 -15 E" 620  
The calculated vibrational frequencies were scaled by 0.9546

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.