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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B3LYP/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 3752 3605   55 A   3550  
2 A 3609 3468   18 A   3450  
3 A 3149 3025   58 A   2967  
4 A 3137 3014   114 A   2900  
5 A 3061 2941   81 A   2860  
6 A 1811 1740   7 A   1733  
7 A 1627 1563   -37 A   1600  
8 A 1505 1446   13 A   1433  
9 A 1487 1428   -5 A   1433  
10 A 1412 1357   -28 A   1385  
11 A 1352 1299   -20 A   1319  
12 A 1123 1079   -55 A   1134  
13 A 1059 1017   -23 A   1040  
14 A 988 949   -16 A   965  
15 A 842 809   -49 A   858  
16 A 674 648   23 A   625  
17 A 541 519   -29 A   548  
18 A 522 501   -5 A   507  
19 A 429 413   -14 A   427  
20 A 110 106   -153 A   259  
21 A 34 32    A      
The calculated vibrational frequencies were scaled by 0.9608

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.