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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

PBEPBE/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 3574 3407   -143 A   3550  
2 A 3437 3277   -173 A   3450  
3 A 3117 2972   5 A   2967  
4 A 3055 2913   13 A   2900  
5 A 2991 2852   -8 A   2860  
6 A 1716 1636   -97 A   1733  
7 A 1616 1541   -59 A   1600  
8 A 1509 1439   6 A   1433  
9 A 1484 1415   -18 A   1433  
10 A 1373 1309   -76 A   1385  
11 A 1307 1247   -72 A   1319  
12 A 1104 1052   -82 A   1134  
13 A 1048 999   -41 A   1040  
14 A 967 922   -43 A   965  
15 A 797 760   -98 A   858  
16 A 662 632   7 A   625  
17 A 529 504   -44 A   548  
18 A 521 497   -10 A   507  
19 A 453 432   5 A   427  
20 A 402 383   125 A   259  
21 A 67 64    A      
The calculated vibrational frequencies were scaled by 0.9535

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.