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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3605 55 A 3550  
2 A 3470 20 A 3450  
3 A 3055 88 A 2967  
4 A 3007 107 A 2900  
5 A 2941 81 A 2860  
6 A 1665 -68 A 1733  
7 A 1609 9 A 1600  
8 A 1475 42 A 1433  
9 A 1458 25 A 1433  
10 A 1390 5 A 1385  
11 A 1335 16 A 1319  
12 A 1099 -35 A 1134  
13 A 1053 13 A 1040  
14 A 978 13 A 965  
15 A 823 -35 A 858  
16 A 660 35 A 625  
17 A 533 -15 A 548  
18 A 520 13 A 507  
19 A 480 53 A 427  
20 A 414 155 A 259  
21 A 40   A    
The calculated vibrational frequencies were scaled by 0.962

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.