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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3640 95 A1 3545  
2 A1 3497 57 A1 3440  
3 A1 1680 -60 A1 1740  
4 A1 1619 29 A1 1590  
5 A1 1137 -8 A1 1145  
6 A1 932 -8 A1 940  
7 A1 462 -93 A2 555 renumbered for comparisons
8 A2 497 18 A1 479 renumbered for comparisons
9 A2 246 13 A2 233  
10 B1 756 -2779 B2 3535 renumbered for comparisons
11 B1 548 -2892 B2 3440 renumbered for comparisons
12 B1 477 -1113 B2 1590 renumbered for comparisons
13 B2 3637 2244 B2 1393 renumbered for comparisons
14 B2 3491 2487 B2 1004 renumbered for comparisons
15 B2 1635 850 B1 785 renumbered for comparisons
16 B2 1420 840 B1 580 renumbered for comparisons
17 B2 1031 488 B2 543 renumbered for comparisons
18 B2 537 37 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9125

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.