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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B1B95/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3102 8 A1 3094  
2 A1 3078 7 A1 3071  
3 A1 1968 108 A1 1860  
4 A1 1440 25 A1 1415  
5 A1 1276 5 A1 1271  
6 A1 1118 63 A1 1055  
7 A1 1048 38 A1 1010  
8 A1 970 -12 A1 982  
9 A1 593 -7 A1 600  
10 A2 941   A2    
11 A2 843   A2    
12 A2 581   A2    
13 A2 436   A2    
14 B1 894 56 B1 838  
15 B1 726 -11 B1 737  
16 B1 375 -13 B1 388  
17 B2 3099 13 B2 3086  
18 B2 3062 13 B2 3049  
19 B2 1436 -15 B2 1451  
20 B2 1386 -8 B2 1394  
21 B2 1223 -84 B2 1307  
22 B2 1073 -21 B2 1094  
23 B2 804 -45 B2 849  
24 B2 387 -85 B2 472  
The calculated vibrational frequencies were scaled by 0.9601

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.