return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3604 54 A 3550  
2 A 3474 24 A 3450  
3 A 3051 84 A 2967  
4 A 2998 98 A 2900  
5 A 2937 77 A 2860  
6 A 1748 15 A 1733  
7 A 1563 -37 A 1600  
8 A 1434 1 A 1433  
9 A 1421 -12 A 1433  
10 A 1346 -39 A 1385  
11 A 1290 -29 A 1319  
12 A 1086 -48 A 1134  
13 A 1017 -23 A 1040  
14 A 942 -23 A 965  
15 A 808 -50 A 858  
16 A 626 1 A 625  
17 A 532 -16 A 548  
18 A 499 -7 A 507  
19 A 399 -28 A 427  
20 A 198 -61 A 259  
21 A 49   A    
The calculated vibrational frequencies were scaled by 0.965

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.