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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

PBEPBE/6-311G*

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 3648 3610   60 A   3550  
2 A 3513 3477   27 A   3450  
3 A 3066 3034   67 A   2967  
4 A 3063 3031   131 A   2900  
5 A 2985 2954   94 A   2860  
6 A 1745 1727   -6 A   1733  
7 A 1605 1588   -12 A   1600  
8 A 1461 1446   13 A   1433  
9 A 1441 1426   -7 A   1433  
10 A 1361 1347   -38 A   1385  
11 A 1315 1301   -18 A   1319  
12 A 1098 1087   -47 A   1134  
13 A 1022 1011   -29 A   1040  
14 A 954 944   -21 A   965  
15 A 823 815   -43 A   858  
16 A 670 663   38 A   625  
17 A 525 520   -28 A   548  
18 A 511 505   -1 A   507  
19 A 418 414   -13 A   427  
20 A 172 170   -89 A   259  
21 A 25 25    A      
The calculated vibrational frequencies were scaled by 0.9896

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.