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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3613 63 A 3550  
2 A 3475 25 A 3450  
3 A 3060 93 A 2967  
4 A 3011 111 A 2900  
5 A 2936 76 A 2860  
6 A 1672 -61 A 1733  
7 A 1605 5 A 1600  
8 A 1466 33 A 1433  
9 A 1449 16 A 1433  
10 A 1381 -4 A 1385  
11 A 1341 22 A 1319  
12 A 1096 -38 A 1134  
13 A 1046 6 A 1040  
14 A 973 8 A 965  
15 A 830 -28 A 858  
16 A 663 38 A 625  
17 A 537 -11 A 548  
18 A 522 15 A 507  
19 A 486 59 A 427  
20 A 411 152 A 259  
21 A 42   A    
The calculated vibrational frequencies were scaled by 0.9577

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.