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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 2976 76 A1' 2900  
2 A1 2915 1758 A1' 1157  
3 A1 1451 948 A1' 503  
4 A1 1286   A1"   torsion
5 A1 764 -2151 A2" 2915  
6 A1 568 -615 A2" 1183  
7 A1 128 -485 A2" 613  
8 A2 2993 27 E' 2966  
9 A2 1438 -1528 E' 2966  
10 A2 623 -681 E' 1304  
11 A2 22 -1282 E' 1304  
12 B1 2992 2288 E' 704  
13 B1 1442 738 E' 704  
14 B1 740 606 E' 134  
15 B1 47 -87 E' 134  
16 B2 2976 133 E" 2843  
17 B2 2912 69 E" 2843  
18 B2 1442 8 E" 1434  
19 B2 1273 -161 E" 1434  
20 B2 654 34 E" 620  
21 B2 607 -13 E" 620  
The calculated vibrational frequencies were scaled by 0.9594

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.