return to home page

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

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

B2PLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3i -2917 A1' 2914  
2 A1' 2917 652 A1' 2265  
3 A1' 2232 851 A1' 1381  
4 A1' 1387 159 A1' 1228  
5 A1' 1238 684 A1' 554  
6 A1' 533        
7 A2 2917 3 A2'' 2914  
8 A2 2133 -30 A2'' 2163  
9 A2 1380 1 A2'' 1379  
10 A2 915 -26 A2'' 941  
11 E 2984 37 E' 2947  
12 E 1448 -24 E' 1472  
13 E 1010 -20 E' 1030  
14 E 482 129 E' 353  
15 E 189        
16 E' 2984 31 E'' 2953  
17 E' 1448 20 E'' 1428  
18 E' 1014 -13 E'' 1027  
19 E' 294 -181 E'' 475  
20 E' 99 -147 E'' 246  
The calculated vibrational frequencies were scaled by 0.9492

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.