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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3108 14 A1 3094  
2 A1 3084 13 A1 3071  
3 A1 1964 104 A1 1860  
4 A1 1439 24 A1 1415  
5 A1 1283 12 A1 1271  
6 A1 1113 58 A1 1055  
7 A1 1054 44 A1 1010  
8 A1 971 -11 A1 982  
9 A1 594 -6 A1 600  
10 A2 938   A2    
11 A2 839   A2    
12 A2 576   A2    
13 A2 425   A2    
14 B1 888 50 B1 838  
15 B1 724 -13 B1 737  
16 B1 376 -12 B1 388  
17 B2 3104 18 B2 3086  
18 B2 3069 20 B2 3049  
19 B2 1432 -19 B2 1451  
20 B2 1381 -13 B2 1394  
21 B2 1216 -91 B2 1307  
22 B2 1068 -26 B2 1094  
23 B2 804 -45 B2 849  
24 B2 384 -88 B2 472  
The calculated vibrational frequencies were scaled by 0.965

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.