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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 3766 3615   65 A   3550  
2 A 3625 3480   30 A   3450  
3 A 3161 3035   68 A   2967  
4 A 3143 3018   118 A   2900  
5 A 3065 2943   83 A   2860  
6 A 1820 1747   14 A   1733  
7 A 1623 1558   -42 A   1600  
8 A 1487 1428   -5 A   1433  
9 A 1465 1407   -26 A   1433  
10 A 1397 1341   -44 A   1385  
11 A 1349 1295   -24 A   1319  
12 A 1122 1077   -57 A   1134  
13 A 1048 1006   -34 A   1040  
14 A 981 941   -24 A   965  
15 A 853 819   -39 A   858  
16 A 677 650   25 A   625  
17 A 544 522   -26 A   548  
18 A 520 500   -7 A   507  
19 A 423 406   -21 A   427  
20 A 202 193   -65 A   259  
21 A 27 26    A      
The calculated vibrational frequencies were scaled by 0.9601

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.