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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3620 75 A1 3545  
2 A1 3483 43 A1 3440  
3 A1 1665 -75 A1 1740  
4 A1 1614 24 A1 1590  
5 A1 1125 -20 A1 1145  
6 A1 933 -7 A1 940  
7 A1 462 -93 A2 555 renumbered for comparisons
8 A2 526 47 A1 479 renumbered for comparisons
9 A2 272 39 A2 233  
10 B1 773 -2762 B2 3535 renumbered for comparisons
11 B1 558 -2882 B2 3440 renumbered for comparisons
12 B1 503 -1087 B2 1590 renumbered for comparisons
13 B2 3617 2224 B2 1393 renumbered for comparisons
14 B2 3477 2473 B2 1004 renumbered for comparisons
15 B2 1617 832 B1 785 renumbered for comparisons
16 B2 1418 838 B1 580 renumbered for comparisons
17 B2 1018 475 B2 543 renumbered for comparisons
18 B2 535 35 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.8999

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.