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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B3PW91/6-31G(2df,p)

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 3767 3622   72 A   3550  
2 A 3627 3487   37 A   3450  
3 A 3181 3058   91 A   2967  
4 A 3128 3007   107 A   2900  
5 A 3054 2936   76 A   2860  
6 A 1824 1754   21 A   1733  
7 A 1616 1554   -46 A   1600  
8 A 1479 1422   -11 A   1433  
9 A 1465 1409   -24 A   1433  
10 A 1396 1342   -43 A   1385  
11 A 1338 1287   -32 A   1319  
12 A 1120 1077   -57 A   1134  
13 A 1048 1007   -33 A   1040  
14 A 973 935   -30 A   965  
15 A 846 813   -45 A   858  
16 A 653 628   3 A   625  
17 A 549 528   -20 A   548  
18 A 519 499   -8 A   507  
19 A 413 397   -30 A   427  
20 A 176 169   -89 A   259  
21 A 30 28    A      
The calculated vibrational frequencies were scaled by 0.9614

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.