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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3574 29 A1 3545  
2 A1 3451 11 A1 3440  
3 A1 1715 -25 A1 1740  
4 A1 1623 33 A1 1590  
5 A1 1122 -23 A1 1145  
6 A1 924 -16 A1 940  
7 A1 470 -85 A2 555 renumbered for comparisons
8 A2 461 -18 A1 479 renumbered for comparisons
9 A2 131 -102 A2 233  
10 B1 775 -2760 B2 3535 renumbered for comparisons
11 B1 559 -2881 B2 3440 renumbered for comparisons
12 B1 448 -1142 B2 1590 renumbered for comparisons
13 B2 3571 2178 B2 1393 renumbered for comparisons
14 B2 3441 2437 B2 1004 renumbered for comparisons
15 B2 1596 811 B1 785 renumbered for comparisons
16 B2 1379 799 B1 580 renumbered for comparisons
17 B2 970 427 B2 543 renumbered for comparisons
18 B2 537 37 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.