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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

mPW1PW91/3-21G*

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 3715 3528   -22 A   3550  
2 A 3581 3401   -49 A   3450  
3 A 3209 3047   80 A   2967  
4 A 3150 2991   91 A   2900  
5 A 3083 2928   68 A   2860  
6 A 1795 1704   -29 A   1733  
7 A 1683 1598   -2 A   1600  
8 A 1557 1478   45 A   1433  
9 A 1531 1454   21 A   1433  
10 A 1432 1360   -25 A   1385  
11 A 1367 1298   -21 A   1319  
12 A 1153 1095   -39 A   1134  
13 A 1096 1041   1 A   1040  
14 A 1011 960   -5 A   965  
15 A 835 793   -65 A   858  
16 A 690 655   30 A   625  
17 A 554 527   -21 A   548  
18 A 547 519   12 A   507  
19 A 500 475   48 A   427  
20 A 419 397   139 A   259  
21 A 83 79    A      
The calculated vibrational frequencies were scaled by 0.9496

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.