return to home page

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

Compare vibrational frequencies in CCCBDB for C5H5- (cylopentadienyl anion)

MP4/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 3020 -23 A1' 3043  
2 A1' 1100 117 A1' 983  
3 A2' 1233 -27 A2' 1260  
4 A2" 626 -84 A2" 710  
5 E1' 2996 -43 E1' 3039  
6 E1' 1432 -23 E1' 1455  
7 E1' 993 -10 E1' 1003  
8 E1" 512 -113 E1" 625  
9 E2' 2972 -124 E2' 3096  
10 E2' 1376 -71 E2' 1447  
11 E2' 1043 23 E2' 1020  
12 E2' 805 -49 E2' 854  
13 E2" 671 -15 E2" 686  
14 E2" 495 -105 E2" 600  
The calculated vibrational frequencies were scaled by 0.9548

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.