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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B3PW91/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A 3690 3540   -10 A   3550  
2 A 3557 3413   -37 A   3450  
3 A 3190 3061   94 A   2967  
4 A 3130 3003   103 A   2900  
5 A 3065 2940   80 A   2860  
6 A 1777 1705   -28 A   1733  
7 A 1673 1605   5 A   1600  
8 A 1549 1486   53 A   1433  
9 A 1524 1462   29 A   1433  
10 A 1423 1365   -20 A   1385  
11 A 1355 1300   -19 A   1319  
12 A 1144 1098   -36 A   1134  
13 A 1088 1044   4 A   1040  
14 A 1003 963   -2 A   965  
15 A 826 792   -66 A   858  
16 A 685 658   33 A   625  
17 A 550 528   -20 A   548  
18 A 543 521   14 A   507  
19 A 495 475   48 A   427  
20 A 416 400   141 A   259  
21 A 81 78    A      
The calculated vibrational frequencies were scaled by 0.9594

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.