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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2983 83 A1' 2900  
2 A1 2920 1763 A1' 1157  
3 A1 1447 944 A1' 503  
4 A1 1282   A1"   torsion
5 A1 761 -2154 A2" 2915  
6 A1 571 -612 A2" 1183  
7 A1 130 -483 A2" 613  
8 A2 3000 34 E' 2966  
9 A2 1434 -1532 E' 2966  
10 A2 621 -683 E' 1304  
11 A2 47 -1257 E' 1304  
12 B1 2999 2295 E' 704  
13 B1 1438 734 E' 704  
14 B1 737 603 E' 134  
15 B1 54 -80 E' 134  
16 B2 2983 140 E" 2843  
17 B2 2918 75 E" 2843  
18 B2 1439 5 E" 1434  
19 B2 1270 -164 E" 1434  
20 B2 652 32 E" 620  
21 B2 612 -8 E" 620  
The calculated vibrational frequencies were scaled by 0.9567

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.