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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 3519 -31 A 3550  
2 A 3394 -56 A 3450  
3 A 3057 90 A 2967  
4 A 2996 96 A 2900  
5 A 2943 83 A 2860  
6 A 1697 -36 A 1733  
7 A 1609 9 A 1600  
8 A 1497 64 A 1433  
9 A 1474 41 A 1433  
10 A 1375 -10 A 1385  
11 A 1291 -28 A 1319  
12 A 1100 -34 A 1134  
13 A 1049 9 A 1040  
14 A 964 -1 A 965  
15 A 784 -74 A 858  
16 A 653 28 A 625  
17 A 522 -26 A 548  
18 A 521 14 A 507  
19 A 457 30 A 427  
20 A 400 141 A 259  
21 A 76   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.