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

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

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2893 -21 A1' 2914  
2 A 2320 55 A1' 2265  
3 A 1396 15 A1' 1381  
4 A 1174 -54 A1' 1228  
5 A 512 -42 A1' 554  
6 A 6        
7 A 2893 -21 A2'' 2914  
8 A 2201 38 A2'' 2163  
9 A 1390 11 A2'' 1379  
10 A 878 -63 A2'' 941  
11 A 2962 15 E' 2947  
12 A 1455 -17 E' 1472  
13 A 1053 23 E' 1030  
14 A 565 212 E' 353  
15 A 116        
16 A 2962 9 E'' 2953  
17 A 1653 225 E'' 1428  
18 A 1453 426 E'' 1027  
19 A 1019 544 E'' 475  
20 A 266 20 E'' 246  
The calculated vibrational frequencies were scaled by 0.9034

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.