return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CONH2 (Acetamide)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3518 -32 A 3550  
2 A 3386 -64 A 3450  
3 A 3081 114 A 2967  
4 A 3014 114 A 2900  
5 A 2963 103 A 2860  
6 A 1680 -53 A 1733  
7 A 1612 12 A 1600  
8 A 1513 80 A 1433  
9 A 1489 56 A 1433  
10 A 1378 -7 A 1385  
11 A 1278 -41 A 1319  
12 A 1096 -38 A 1134  
13 A 1047 7 A 1040  
14 A 959 -6 A 965  
15 A 771 -87 A 858  
16 A 652 27 A 625  
17 A 519 -29 A 548  
18 A 516 10 A 507  
19 A 424 -3 A 427  
20 A 399 141 A 259  
21 A 65   A    
The calculated vibrational frequencies were scaled by 0.9945

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.