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Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B1B95/6-311G*

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 3769 3613   63 A   3550  
2 A 3631 3481   31 A   3450  
3 A 3153 3023   56 A   2967  
4 A 3151 3020   120 A   2900  
5 A 3069 2942   82 A   2860  
6 A 1822 1747   14 A   1733  
7 A 1660 1592   -8 A   1600  
8 A 1507 1444   11 A   1433  
9 A 1485 1424   -9 A   1433  
10 A 1411 1352   -33 A   1385  
11 A 1362 1305   -14 A   1319  
12 A 1135 1088   -46 A   1134  
13 A 1058 1014   -26 A   1040  
14 A 990 949   -16 A   965  
15 A 855 820   -38 A   858  
16 A 686 657   32 A   625  
17 A 542 520   -28 A   548  
18 A 525 504   -3 A   507  
19 A 426 409   -18 A   427  
20 A 196 188   -71 A   259  
21 A 18 17    A      
The calculated vibrational frequencies were scaled by 0.9586

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.