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

Compare vibrational frequencies in CCCBDB for C6H6 (2,4-Hexadiyne)

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2936 22 A1' 2914  
2 A 2300 35 A1' 2265  
3 A 1367 -14 A1' 1381  
4 A 1238 10 A1' 1228  
5 A 535 -19 A1' 554  
6 A 32        
7 A 2936 22 A2'' 2914  
8 A 2183 20 A2'' 2163  
9 A 1359 -20 A2'' 1379  
10 A 907 -34 A2'' 941  
11 A 3004 57 E' 2947  
12 A 1423 -49 E' 1472  
13 A 994 -36 E' 1030  
14 A 282 -71 E' 353  
15 A 96        
16 A 3004 51 E'' 2953  
17 A 1424 -4 E'' 1428  
18 A 990 -37 E'' 1027  
19 A 457 -18 E'' 475  
20 A 192 -54 E'' 246  
The calculated vibrational frequencies were scaled by 0.9657

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.