return to home page

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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3631 86 A1 3545  
2 A 3490 50 A1 3440  
3 A 1660 -80 A1 1740  
4 A 1597 7 A1 1590  
5 A 1118 -27 A1 1145  
6 A 929 -11 A1 940  
7 A 519 -36 A2 555 renumbered for comparisons
8 A 456 -23 A1 479 renumbered for comparisons
9 A 256 23 A2 233  
10 B 3629 94 B2 3535 renumbered for comparisons
11 B 3485 45 B2 3440 renumbered for comparisons
12 B 1613 23 B2 1590 renumbered for comparisons
13 B 1409 16 B2 1393 renumbered for comparisons
14 B 1013 9 B2 1004 renumbered for comparisons
15 B 756 -29 B1 785 renumbered for comparisons
16 B 554 -26 B1 580 renumbered for comparisons
17 B 532 -11 B2 543 renumbered for comparisons
18 B 491 -9 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9014

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.