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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3631 86 A1 3545  
2 A1 3491 51 A1 3440  
3 A1 1660 -80 A1 1740  
4 A1 1597 7 A1 1590  
5 A1 1118 -27 A1 1145  
6 A1 929 -11 A1 940  
7 A1 456 -99 A2 555 renumbered for comparisons
8 A2 519 40 A1 479 renumbered for comparisons
9 A2 255 22 A2 233  
10 B1 756 -2779 B2 3535 renumbered for comparisons
11 B1 554 -2886 B2 3440 renumbered for comparisons
12 B1 490 -1100 B2 1590 renumbered for comparisons
13 B2 3629 2236 B2 1393 renumbered for comparisons
14 B2 3486 2482 B2 1004 renumbered for comparisons
15 B2 1613 828 B1 785 renumbered for comparisons
16 B2 1409 829 B1 580 renumbered for comparisons
17 B2 1013 470 B2 543 renumbered for comparisons
18 B2 532 32 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9014

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.