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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B1B95/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3100 6 A1 3094  
2 A1 3076 5 A1 3071  
3 A1 1967 107 A1 1860  
4 A1 1444 29 A1 1415  
5 A1 1286 15 A1 1271  
6 A1 1118 63 A1 1055  
7 A1 1052 42 A1 1010  
8 A1 972 -10 A1 982  
9 A1 588 -12 A1 600  
10 A2 933   A2    
11 A2 841   A2    
12 A2 574   A2    
13 A2 427   A2    
14 B1 887 49 B1 838  
15 B1 726 -11 B1 737  
16 B1 373 -15 B1 388  
17 B2 3097 11 B2 3086  
18 B2 3061 12 B2 3049  
19 B2 1442 -9 B2 1451  
20 B2 1387 -7 B2 1394  
21 B2 1226 -81 B2 1307  
22 B2 1072 -22 B2 1094  
23 B2 797 -52 B2 849  
24 B2 371 -101 B2 472  
The calculated vibrational frequencies were scaled by 0.9548

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.