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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 3067 24 A1' 3043  
2 A1' 1057 74 A1' 983  
3 A2' 1228 -32 A2' 1260  
4 A2" 558 -152 A2" 710  
5 E1' 3035 -4 E1' 3039  
6 E1' 1379 -76 E1' 1455  
7 E1' 973 -30 E1' 1003  
8 E1" 423 -202 E1" 625  
9 E2' 3003 -93 E2' 3096  
10 E2' 1343 -104 E2' 1447  
11 E2' 1049 29 E2' 1020  
12 E2' 809 -45 E2' 854  
13 E2" 614 -72 E2" 686  
14 E2" 559 -41 E2" 600  
The calculated vibrational frequencies were scaled by 0.9631

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.