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

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

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2887 -27 A1' 2914  
2 A 2374 109 A1' 2265  
3 A 1430 49 A1' 1381  
4 A 1178 -50 A1' 1228  
5 A 517 -37 A1' 554  
6 A 8        
7 A 2887 -27 A2'' 2914  
8 A 2230 67 A2'' 2163  
9 A 1427 48 A2'' 1379  
10 A 870 -71 A2'' 941  
11 A 2942 -5 E' 2947  
12 A 1492 20 E' 1472  
13 A 1093 63 E' 1030  
14 A 520 167 E' 353  
15 A 95        
16 A 2943 -10 E'' 2953  
17 A 1492 64 E'' 1428  
18 A 1111 84 E'' 1027  
19 A 877 402 E'' 475  
20 A 275 29 E'' 246  
The calculated vibrational frequencies were scaled by 0.9026

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.