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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 2897 -17 A1' 2914  
2 A 2382 117 A1' 2265  
3 A 1435 54 A1' 1381  
4 A 1182 -46 A1' 1228  
5 A 518 -36 A1' 554  
6 A 8        
7 A 2897 -17 A2'' 2914  
8 A 2238 75 A2'' 2163  
9 A 1432 53 A2'' 1379  
10 A 873 -68 A2'' 941  
11 A 2952 5 E' 2947  
12 A 1497 25 E' 1472  
13 A 1097 67 E' 1030  
14 A 522 169 E' 353  
15 A 95        
16 A 2952 -1 E'' 2953  
17 A 1497 69 E'' 1428  
18 A 1115 88 E'' 1027  
19 A 880 405 E'' 475  
20 A 276 30 E'' 246  
The calculated vibrational frequencies were scaled by 0.9056

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.