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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3621 71 A 3550  
2 A 3469 19 A 3450  
3 A 3043 76 A 2967  
4 A 3028 128 A 2900  
5 A 2929 69 A 2860  
6 A 1638 -95 A 1733  
7 A 1581 -19 A 1600  
8 A 1476 43 A 1433  
9 A 1460 27 A 1433  
10 A 1407 22 A 1385  
11 A 1313 -6 A 1319  
12 A 1097 -37 A 1134  
13 A 1057 17 A 1040  
14 A 978 13 A 965  
15 A 805 -53 A 858  
16 A 639 14 A 625  
17 A 520 -28 A 548  
18 A 502 -4 A 507  
19 A 432 5 A 427  
20 A 410 151 A 259  
21 A 34   A    
The calculated vibrational frequencies were scaled by 0.9631

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.