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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3602 52 A 3550  
2 A 3462 12 A 3450  
3 A 3048 81 A 2967  
4 A 3033 133 A 2900  
5 A 2962 102 A 2860  
6 A 1647 -86 A 1733  
7 A 1605 5 A 1600  
8 A 1482 49 A 1433  
9 A 1470 37 A 1433  
10 A 1397 12 A 1385  
11 A 1317 -2 A 1319  
12 A 1094 -40 A 1134  
13 A 1055 15 A 1040  
14 A 973 8 A 965  
15 A 810 -48 A 858  
16 A 667 42 A 625  
17 A 524 -24 A 548  
18 A 516 10 A 507  
19 A 464 37 A 427  
20 A 421 162 A 259  
21 A 32   A    
The calculated vibrational frequencies were scaled by 0.9924

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.