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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3546 1 A1 3545  
2 A1 3425 -15 A1 3440  
3 A1 1703 -37 A1 1740  
4 A1 1623 33 A1 1590  
5 A1 1120 -25 A1 1145  
6 A1 915 -25 A1 940  
7 A1 469 -86 A2 555 renumbered for comparisons
8 A2 447 -32 A1 479 renumbered for comparisons
9 A2 84 -149 A2 233  
10 B1 767 -2768 B2 3535 renumbered for comparisons
11 B1 556 -2884 B2 3440 renumbered for comparisons
12 B1 422 -1168 B2 1590 renumbered for comparisons
13 B2 3543 2150 B2 1393 renumbered for comparisons
14 B2 3414 2410 B2 1004 renumbered for comparisons
15 B2 1597 812 B1 785 renumbered for comparisons
16 B2 1364 784 B1 580 renumbered for comparisons
17 B2 967 424 B2 543 renumbered for comparisons
18 B2 536 36 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.