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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3632 87 A1 3545  
2 A1 3493 53 A1 3440  
3 A1 1671 -69 A1 1740  
4 A1 1611 21 A1 1590  
5 A1 1111 -34 A1 1145  
6 A1 926 -14 A1 940  
7 A1 464 -91 A2 555 renumbered for comparisons
8 A2 446 -33 A1 479 renumbered for comparisons
9 A2 117 -116 A2 233  
10 B1 724 -2811 B2 3535 renumbered for comparisons
11 B1 556 -2884 B2 3440 renumbered for comparisons
12 B1 431 -1159 B2 1590 renumbered for comparisons
13 B2 3629 2236 B2 1393 renumbered for comparisons
14 B2 3481 2477 B2 1004 renumbered for comparisons
15 B2 1604 819 B1 785 renumbered for comparisons
16 B2 1395 815 B1 580 renumbered for comparisons
17 B2 973 430 B2 543 renumbered for comparisons
18 B2 534 34 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9924

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.