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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3605 55 A 3550  
2 A 3480 30 A 3450  
3 A 2992 25 A 2967  
4 A 2939 39 A 2900  
5 A 2888 28 A 2860  
6 A 1771 38 A 1733  
7 A 1612 12 A 1600  
8 A 1460 27 A 1433  
9 A 1445 12 A 1433  
10 A 1398 13 A 1385  
11 A 1312 -7 A 1319  
12 A 1117 -17 A 1134  
13 A 1055 15 A 1040  
14 A 970 5 A 965  
15 A 824 -34 A 858  
16 A 631 6 A 625  
17 A 548 0 A 548  
18 A 506 -0 A 507  
19 A 408 -19 A 427  
20 A 163 -96 A 259  
21 A 40   A    
The calculated vibrational frequencies were scaled by 0.9101

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.