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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 -6 A1 3094  
2 A1 3063 -8 A1 3071  
3 A1 1954 94 A1 1860  
4 A1 1441 26 A1 1415  
5 A1 1283 12 A1 1271  
6 A1 1119 64 A1 1055  
7 A1 1050 40 A1 1010  
8 A1 970 -12 A1 982  
9 A1 591 -9 A1 600  
10 A2 924   A2    
11 A2 835   A2    
12 A2 571   A2    
13 A2 423   A2    
14 B1 877 39 B1 838  
15 B1 721 -16 B1 737  
16 B1 374 -14 B1 388  
17 B2 3084 -2 B2 3086  
18 B2 3048 -1 B2 3049  
19 B2 1434 -17 B2 1451  
20 B2 1384 -10 B2 1394  
21 B2 1227 -80 B2 1307  
22 B2 1070 -24 B2 1094  
23 B2 800 -49 B2 849  
24 B2 380 -92 B2 472  
The calculated vibrational frequencies were scaled by 0.951

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.