return to home page

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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3084 -10 A1 3094  
2 A1 3059 -12 A1 3071  
3 A1 1949 89 A1 1860  
4 A1 1439 24 A1 1415  
5 A1 1280 9 A1 1271  
6 A1 1119 64 A1 1055  
7 A1 1047 37 A1 1010  
8 A1 968 -14 A1 982  
9 A1 590 -10 A1 600  
10 A2 924   A2    
11 A2 834   A2    
12 A2 570   A2    
13 A2 422   A2    
14 B1 878 40 B1 838  
15 B1 721 -16 B1 737  
16 B1 374 -14 B1 388  
17 B2 3080 -6 B2 3086  
18 B2 3044 -5 B2 3049  
19 B2 1433 -18 B2 1451  
20 B2 1382 -12 B2 1394  
21 B2 1227 -80 B2 1307  
22 B2 1070 -24 B2 1094  
23 B2 799 -50 B2 849  
24 B2 377 -95 B2 472  
The calculated vibrational frequencies were scaled by 0.9483

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.