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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

PBEPBE/aug-cc-pVDZ

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 3641 3619   69 A   3550  
2 A 3495 3474   24 A   3450  
3 A 3082 3063   96 A   2967  
4 A 3073 3055   155 A   2900  
5 A 2986 2968   108 A   2860  
6 A 1703 1693   -40 A   1733  
7 A 1558 1549   -51 A   1600  
8 A 1416 1407   -26 A   1433  
9 A 1393 1385   -48 A   1433  
10 A 1327 1319   -66 A   1385  
11 A 1290 1282   -37 A   1319  
12 A 1069 1063   -71 A   1134  
13 A 995 989   -51 A   1040  
14 A 939 933   -32 A   965  
15 A 829 824   -34 A   858  
16 A 650 646   21 A   625  
17 A 522 519   -29 A   548  
18 A 504 501   -6 A   507  
19 A 414 412   -15 A   427  
20 A 211 210   -49 A   259  
21 A 42 42    A      
The calculated vibrational frequencies were scaled by 0.9939

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.