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

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

B2PLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 3034 -9 A1' 3043  
2 A1' 1103 120 A1' 983  
3 A2 644 -616 A2' 1260  
4 A2' 1238 528 A2" 710  
5 E1 546 -2493 E1' 3039  
6 E1' 3009 1554 E1' 1455  
7 E1' 1433 430 E1' 1003  
8 E1' 990 365 E1" 625  
9 E2 706 -2390 E2' 3096  
10 E2 563 -884 E2' 1447  
11 E2' 2985 1965 E2' 1020  
12 E2' 1362 508 E2' 854  
13 E2' 1035 349 E2" 686  
14 E2' 807 207 E2" 600  
The calculated vibrational frequencies were scaled by 0.9492

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.