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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3530 -20 A 3550  
2 A 3405 -45 A 3450  
3 A 3066 99 A 2967  
4 A 3005 105 A 2900  
5 A 2952 92 A 2860  
6 A 1702 -31 A 1733  
7 A 1614 14 A 1600  
8 A 1501 68 A 1433  
9 A 1478 45 A 1433  
10 A 1379 -6 A 1385  
11 A 1295 -24 A 1319  
12 A 1103 -31 A 1134  
13 A 1052 12 A 1040  
14 A 967 2 A 965  
15 A 786 -72 A 858  
16 A 655 30 A 625  
17 A 524 -24 A 548  
18 A 522 16 A 507  
19 A 459 32 A 427  
20 A 401 142 A 259  
21 A 77   A    
The calculated vibrational frequencies were scaled by 0.9649

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.