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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3627 82 A1 3545  
2 A1 3496 56 A1 3440  
3 A1 1681 -59 A1 1740  
4 A1 1615 25 A1 1590  
5 A1 1116 -29 A1 1145  
6 A1 939 -1 A1 940  
7 A1 466 -89 A2 555 renumbered for comparisons
8 A2 481 2 A1 479 renumbered for comparisons
9 A2 179 -54 A2 233  
10 B1 743 -2792 B2 3535 renumbered for comparisons
11 B1 555 -2885 B2 3440 renumbered for comparisons
12 B1 472 -1118 B2 1590 renumbered for comparisons
13 B2 3625 2232 B2 1393 renumbered for comparisons
14 B2 3488 2484 B2 1004 renumbered for comparisons
15 B2 1604 819 B1 785 renumbered for comparisons
16 B2 1413 833 B1 580 renumbered for comparisons
17 B2 986 443 B2 543 renumbered for comparisons
18 B2 539 39 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.962

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.