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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3062 -32 A1 3094  
2 A1 3031 -40 A1 3071  
3 A1 1996 136 A1 1860  
4 A1 1449 34 A1 1415  
5 A1 1263 -8 A1 1271  
6 A1 1117 62 A1 1055  
7 A1 981 -29 A1 1010  
8 A1 969 -13 A1 982  
9 A1 605 5 A1 600  
10 A2 991   A2    
11 A2 874   A2    
12 A2 571   A2    
13 A2 402   A2    
14 B1 947 109 B1 838  
15 B1 755 18 B1 737  
16 B1 389 1 B1 388  
17 B2 3059 -27 B2 3086  
18 B2 3015 -34 B2 3049  
19 B2 1485 34 B2 1451  
20 B2 1390 -4 B2 1394  
21 B2 1235 -72 B2 1307  
22 B2 1088 -6 B2 1094  
23 B2 813 -36 B2 849  
24 B2 283 -189 B2 472  
The calculated vibrational frequencies were scaled by 0.9026

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.