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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3600 50 A 3550  
2 A 3460 10 A 3450  
3 A 3061 94 A 2967  
4 A 3011 111 A 2900  
5 A 2938 78 A 2860  
6 A 1653 -80 A 1733  
7 A 1611 11 A 1600  
8 A 1491 58 A 1433  
9 A 1490 57 A 1433  
10 A 1406 21 A 1385  
11 A 1338 19 A 1319  
12 A 1097 -37 A 1134  
13 A 1058 18 A 1040  
14 A 984 19 A 965  
15 A 818 -40 A 858  
16 A 610 -15 A 625  
17 A 526 -22 A 548  
18 A 510 3 A 507  
19 A 408 -19 A 427  
20 A 372 113 A 259  
21 A 51   A    
The calculated vibrational frequencies were scaled by 0.9568

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.