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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3116 22 A1 3094  
2 A1 3091 20 A1 3071  
3 A1 1979 119 A1 1860  
4 A1 1445 30 A1 1415  
5 A1 1287 16 A1 1271  
6 A1 1112 57 A1 1055  
7 A1 1056 46 A1 1010  
8 A1 973 -9 A1 982  
9 A1 589 -11 A1 600  
10 A2 943   A2    
11 A2 843   A2    
12 A2 578   A2    
13 A2 427   A2    
14 B1 893 55 B1 838  
15 B1 725 -12 B1 737  
16 B1 374 -14 B1 388  
17 B2 3112 26 B2 3086  
18 B2 3076 27 B2 3049  
19 B2 1445 -6 B2 1451  
20 B2 1388 -6 B2 1394  
21 B2 1214 -93 B2 1307  
22 B2 1070 -24 B2 1094  
23 B2 799 -50 B2 849  
24 B2 371 -101 B2 472  
The calculated vibrational frequencies were scaled by 0.9612

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.