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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3636 91 A1 3545  
2 A1 3503 63 A1 3440  
3 A1 1688 -52 A1 1740  
4 A1 1612 22 A1 1590  
5 A1 1115 -30 A1 1145  
6 A1 945 5 A1 940  
7 A1 464 -91 A2 555 renumbered for comparisons
8 A2 494 15 A1 479 renumbered for comparisons
9 A2 197 -36 A2 233  
10 B1 749 -2786 B2 3535 renumbered for comparisons
11 B1 557 -2883 B2 3440 renumbered for comparisons
12 B1 489 -1101 B2 1590 renumbered for comparisons
13 B2 3633 2240 B2 1393 renumbered for comparisons
14 B2 3495 2491 B2 1004 renumbered for comparisons
15 B2 1601 816 B1 785 renumbered for comparisons
16 B2 1423 843 B1 580 renumbered for comparisons
17 B2 985 442 B2 543 renumbered for comparisons
18 B2 538 38 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9577

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.