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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B2PLYP/aug-cc-pVTZ

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 3751 3605   55 A   3550  
2 A 3609 3468   18 A   3450  
3 A 3151 3029   62 A   2967  
4 A 3148 3026   126 A   2900  
5 A 3070 2950   90 A   2860  
6 A 1750 1682   -51 A   1733  
7 A 1629 1565   -35 A   1600  
8 A 1505 1446   13 A   1433  
9 A 1488 1430   -3 A   1433  
10 A 1412 1357   -28 A   1385  
11 A 1350 1298   -21 A   1319  
12 A 1122 1079   -55 A   1134  
13 A 1064 1023   -17 A   1040  
14 A 992 953   -12 A   965  
15 A 850 817   -41 A   858  
16 A 670 644   19 A   625  
17 A 545 523   -25 A   548  
18 A 528 508   1 A   507  
19 A 432 415   -12 A   427  
20 A 163 156   -103 A   259  
21 A 18 18    A      
The calculated vibrational frequencies were scaled by 0.961

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.