return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3611 61 A 3550  
2 A 3480 30 A 3450  
3 A 3012 45 A 2967  
4 A 2957 57 A 2900  
5 A 2898 38 A 2860  
6 A 1753 20 A 1733  
7 A 1605 5 A 1600  
8 A 1440 7 A 1433  
9 A 1427 -6 A 1433  
10 A 1388 3 A 1385  
11 A 1306 -13 A 1319  
12 A 1108 -26 A 1134  
13 A 1044 4 A 1040  
14 A 964 -1 A 965  
15 A 830 -28 A 858  
16 A 623 -2 A 625  
17 A 544 -4 A 548  
18 A 507 0 A 507  
19 A 406 -21 A 427  
20 A 127 -132 A 259  
21 A 29   A    
The calculated vibrational frequencies were scaled by 0.9106

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.