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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

PBEPBE/6-311G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3610 60 A 3550  
2 A 3477 27 A 3450  
3 A 3034 67 A 2967  
4 A 3031 131 A 2900  
5 A 2954 94 A 2860  
6 A 1727 -6 A 1733  
7 A 1588 -12 A 1600  
8 A 1446 13 A 1433  
9 A 1426 -7 A 1433  
10 A 1347 -38 A 1385  
11 A 1301 -18 A 1319  
12 A 1087 -47 A 1134  
13 A 1011 -29 A 1040  
14 A 944 -21 A 965  
15 A 815 -43 A 858  
16 A 663 38 A 625  
17 A 520 -28 A 548  
18 A 505 -1 A 507  
19 A 414 -13 A 427  
20 A 170 -89 A 259  
21 A 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.