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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B3PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3090 -4 A1 3094  
2 A1 3065 -6 A1 3071  
3 A1 1950 90 A1 1860  
4 A1 1442 27 A1 1415  
5 A1 1284 13 A1 1271  
6 A1 1123 68 A1 1055  
7 A1 1050 40 A1 1010  
8 A1 970 -12 A1 982  
9 A1 592 -8 A1 600  
10 A2 923   A2    
11 A2 835   A2    
12 A2 570   A2    
13 A2 423   A2    
14 B1 877 39 B1 838  
15 B1 722 -15 B1 737  
16 B1 375 -13 B1 388  
17 B2 3086 0 B2 3086  
18 B2 3050 1 B2 3049  
19 B2 1431 -20 B2 1451  
20 B2 1384 -10 B2 1394  
21 B2 1230 -77 B2 1307  
22 B2 1072 -22 B2 1094  
23 B2 802 -47 B2 849  
24 B2 383 -89 B2 472  
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.