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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3559 9 A 3550  
2 A 3433 -17 A 3450  
3 A 3050 83 A 2967  
4 A 3002 102 A 2900  
5 A 2945 85 A 2860  
6 A 1685 -48 A 1733  
7 A 1645 45 A 1600  
8 A 1518 85 A 1433  
9 A 1505 72 A 1433  
10 A 1401 16 A 1385  
11 A 1300 -19 A 1319  
12 A 1109 -25 A 1134  
13 A 1067 27 A 1040  
14 A 975 10 A 965  
15 A 779 -79 A 858  
16 A 632 7 A 625  
17 A 526 -22 A 548  
18 A 517 11 A 507  
19 A 403 -24 A 427  
20 A 373 114 A 259  
21 A 105   A    
The calculated vibrational frequencies were scaled by 0.9692

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.