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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 A 3555 10 A1 3545  
2 A 3444 4 A1 3440  
3 A 1721 -19 A1 1740  
4 A 1651 61 A1 1590  
5 A 1144 -1 A1 1145  
6 A 924 -16 A1 940  
7 A 514 -41 A2 555 renumbered for comparisons
8 A 479 0 A1 479 renumbered for comparisons
9 A 232 -1 A2 233  
10 B 3552 17 B2 3535 renumbered for comparisons
11 B 3437 -3 B2 3440 renumbered for comparisons
12 B 1625 35 B2 1590 renumbered for comparisons
13 B 1381 -12 B2 1393 renumbered for comparisons
14 B 997 -7 B2 1004 renumbered for comparisons
15 B 811 26 B1 785 renumbered for comparisons
16 B 560 -20 B1 580 renumbered for comparisons
17 B 555 12 B2 543 renumbered for comparisons
18 B 494 -6 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9056

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.