return to home page

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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3074 -20 A1 3094  
2 A1 3042 -29 A1 3071  
3 A1 2002 142 A1 1860  
4 A1 1443 28 A1 1415  
5 A1 1261 -10 A1 1271  
6 A1 1116 61 A1 1055  
7 A1 986 -24 A1 1010  
8 A1 969 -13 A1 982  
9 A1 605 5 A1 600  
10 A2 984   A2    
11 A2 868   A2    
12 A2 568   A2    
13 A2 395   A2    
14 B1 941 103 B1 838  
15 B1 751 14 B1 737  
16 B1 387 -1 B1 388  
17 B2 3071 -15 B2 3086  
18 B2 3025 -24 B2 3049  
19 B2 1484 33 B2 1451  
20 B2 1385 -9 B2 1394  
21 B2 1226 -81 B2 1307  
22 B2 1086 -8 B2 1094  
23 B2 810 -39 B2 849  
24 B2 276 -196 B2 472  
The calculated vibrational frequencies were scaled by 0.908

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.