return to home page

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

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

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2917 3 A1' 2914  
2 A 2303 38 A1' 2265  
3 A 1357 -24 A1' 1381  
4 A 1280 52 A1' 1228  
5 A 969 415 A1' 554  
6 A 565        
7 A 14 -2900 A2'' 2914  
8 A 2917 754 A2'' 2163  
9 A 2204 825 A2'' 1379  
10 A 1318 377 A2'' 941  
11 A 2984 37 E' 2947  
12 A 1372 -100 E' 1472  
13 A 976 -54 E' 1030  
14 A 366 13 E' 353  
15 A 96        
16 A 2984 31 E'' 2953  
17 A 1372 -56 E'' 1428  
18 A 969 -58 E'' 1027  
19 A 511 36 E'' 475  
20 A 237 -9 E'' 246  
The calculated vibrational frequencies were scaled by 0.9885

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.