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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

QCISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3588 38 A 3550  
2 A 3470 20 A 3450  
3 A 3034 67 A 2967  
4 A 2988 88 A 2900  
5 A 2920 60 A 2860  
6 A 1753 20 A 1733  
7 A 1628 28 A 1600  
8 A 1450 17 A 1433  
9 A 1443 10 A 1433  
10 A 1381 -4 A 1385  
11 A 1312 -7 A 1319  
12 A 1125 -9 A 1134  
13 A 1032 -8 A 1040  
14 A 957 -8 A 965  
15 A 830 -28 A 858  
16 A 624 -1 A 625  
17 A 542 -6 A 548  
18 A 492 -14 A 507  
19 A 418 -9 A 427  
20 A 392 133 A 259  
21 A 69   A    
The calculated vibrational frequencies were scaled by 0.9574

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.