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 3090 -4 A1 3094  
2 A1 3066 -5 A1 3071  
3 A1 1955 95 A1 1860  
4 A1 1439 24 A1 1415  
5 A1 1282 11 A1 1271  
6 A1 1116 61 A1 1055  
7 A1 1049 39 A1 1010  
8 A1 969 -13 A1 982  
9 A1 592 -8 A1 600  
10 A2 929   A2    
11 A2 837   A2    
12 A2 572   A2    
13 A2 424   A2    
14 B1 883 45 B1 838  
15 B1 723 -14 B1 737  
16 B1 375 -13 B1 388  
17 B2 3086 -0 B2 3086  
18 B2 3051 2 B2 3049  
19 B2 1434 -17 B2 1451  
20 B2 1382 -12 B2 1394  
21 B2 1225 -82 B2 1307  
22 B2 1069 -25 B2 1094  
23 B2 800 -49 B2 849  
24 B2 377 -95 B2 472  
The calculated vibrational frequencies were scaled by 0.9515

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.