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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3656 111 A1 3545  
2 A1 3508 68 A1 3440  
3 A1 1643 -97 A1 1740  
4 A1 1576 -14 A1 1590  
5 A1 1089 -56 A1 1145  
6 A1 917 -23 A1 940  
7 A1 448 -107 A2 555 renumbered for comparisons
8 A2 464 -15 A1 479 renumbered for comparisons
9 A2 200 -33 A2 233  
10 B1 710 -2825 B2 3535 renumbered for comparisons
11 B1 541 -2899 B2 3440 renumbered for comparisons
12 B1 457 -1133 B2 1590 renumbered for comparisons
13 B2 3653 2260 B2 1393 renumbered for comparisons
14 B2 3500 2496 B2 1004 renumbered for comparisons
15 B2 1582 797 B1 785 renumbered for comparisons
16 B2 1385 805 B1 580 renumbered for comparisons
17 B2 962 419 B2 543 renumbered for comparisons
18 B2 519 19 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9684

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.