return to home page

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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3636 91 A1 3545  
2 A1 3493 53 A1 3440  
3 A1 1645 -95 A1 1740  
4 A1 1587 -3 A1 1590  
5 A1 1094 -51 A1 1145  
6 A1 922 -18 A1 940  
7 A1 454 -101 A2 555 renumbered for comparisons
8 A2 462 -17 A1 479 renumbered for comparisons
9 A2 211 -22 A2 233  
10 B1 725 -2810 B2 3535 renumbered for comparisons
11 B1 543 -2897 B2 3440 renumbered for comparisons
12 B1 465 -1125 B2 1590 renumbered for comparisons
13 B2 3633 2240 B2 1393 renumbered for comparisons
14 B2 3485 2481 B2 1004 renumbered for comparisons
15 B2 1580 795 B1 785 renumbered for comparisons
16 B2 1394 814 B1 580 renumbered for comparisons
17 B2 967 424 B2 543 renumbered for comparisons
18 B2 520 20 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9612

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.