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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2988 88 A1' 2900  
2 A1 2927 1770 A1' 1157  
3 A1 1474 971 A1' 503  
4 A1 1305   A1"   torsion
5 A1 744 -2171 A2" 2915  
6 A1 528 -655 A2" 1183  
7 A1 124 -489 A2" 613  
8 A2 3006 40 E' 2966  
9 A2 1464 -1502 E' 2966  
10 A2 599 -705 E' 1304  
11 A2 35 -1269 E' 1304  
12 B1 3005 2301 E' 704  
13 B1 1466 762 E' 704  
14 B1 720 586 E' 134  
15 B1 50 -84 E' 134  
16 B2 2988 145 E" 2843  
17 B2 2925 82 E" 2843  
18 B2 1468 34 E" 1434  
19 B2 1291 -143 E" 1434  
20 B2 634 14 E" 620  
21 B2 571 -49 E" 620  
The calculated vibrational frequencies were scaled by 0.9545

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.