return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3626 76 A 3550  
2 A 3471 21 A 3450  
3 A 3029 62 A 2967  
4 A 3028 128 A 2900  
5 A 2935 75 A 2860  
6 A 1632 -101 A 1733  
7 A 1596 -4 A 1600  
8 A 1473 40 A 1433  
9 A 1455 22 A 1433  
10 A 1394 9 A 1385  
11 A 1323 4 A 1319  
12 A 1091 -43 A 1134  
13 A 1049 9 A 1040  
14 A 976 11 A 965  
15 A 816 -42 A 858  
16 A 653 28 A 625  
17 A 527 -21 A 548  
18 A 509 3 A 507  
19 A 476 49 A 427  
20 A 413 154 A 259  
21 A 29   A    
The calculated vibrational frequencies were scaled by 0.9745

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.