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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3544 -1 A1 3545  
2 A1 3433 -7 A1 3440  
3 A1 1715 -25 A1 1740  
4 A1 1646 56 A1 1590  
5 A1 1140 -5 A1 1145  
6 A1 921 -19 A1 940  
7 A1 478 -77 A2 555 renumbered for comparisons
8 A2 513 34 A1 479 renumbered for comparisons
9 A2 230 -3 A2 233  
10 B1 809 -2726 B2 3535 renumbered for comparisons
11 B1 558 -2882 B2 3440 renumbered for comparisons
12 B1 492 -1098 B2 1590 renumbered for comparisons
13 B2 3540 2147 B2 1393 renumbered for comparisons
14 B2 3426 2422 B2 1004 renumbered for comparisons
15 B2 1619 834 B1 785 renumbered for comparisons
16 B2 1376 796 B1 580 renumbered for comparisons
17 B2 994 451 B2 543 renumbered for comparisons
18 B2 553 53 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9026

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.