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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3604 54 A 3550  
2 A 3467 17 A 3450  
3 A 3056 89 A 2967  
4 A 3010 110 A 2900  
5 A 2934 74 A 2860  
6 A 1674 -59 A 1733  
7 A 1596 -4 A 1600  
8 A 1459 26 A 1433  
9 A 1442 9 A 1433  
10 A 1376 -9 A 1385  
11 A 1341 22 A 1319  
12 A 1089 -45 A 1134  
13 A 1042 2 A 1040  
14 A 969 4 A 965  
15 A 830 -28 A 858  
16 A 661 36 A 625  
17 A 534 -14 A 548  
18 A 517 11 A 507  
19 A 483 56 A 427  
20 A 403 144 A 259  
21 A 45   A    
The calculated vibrational frequencies were scaled by 0.9537

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.