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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

mPW1PW91/6-31G**

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 3804 3620   70 A   3550  
2 A 3657 3480   30 A   3450  
3 A 3192 3037   70 A   2967  
4 A 3172 3018   118 A   2900  
5 A 3088 2938   78 A   2860  
6 A 1846 1756   23 A   1733  
7 A 1638 1558   -42 A   1600  
8 A 1508 1435   2 A   1433  
9 A 1487 1415   -18 A   1433  
10 A 1418 1350   -35 A   1385  
11 A 1367 1301   -18 A   1319  
12 A 1131 1077   -57 A   1134  
13 A 1061 1009   -31 A   1040  
14 A 992 944   -21 A   965  
15 A 861 819   -39 A   858  
16 A 679 646   21 A   625  
17 A 546 519   -29 A   548  
18 A 523 498   -9 A   507  
19 A 430 409   -18 A   427  
20 A 160 152   -107 A   259  
21 A 23 22    A      
The calculated vibrational frequencies were scaled by 0.9515

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.