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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3571 26 A1 3545  
2 A1 3449 9 A1 3440  
3 A1 1719 -21 A1 1740  
4 A1 1621 31 A1 1590  
5 A1 1122 -23 A1 1145  
6 A1 928 -12 A1 940  
7 A1 469 -86 A2 555 renumbered for comparisons
8 A2 467 -12 A1 479 renumbered for comparisons
9 A2 140 -93 A2 233  
10 B1 778 -2757 B2 3535 renumbered for comparisons
11 B1 560 -2880 B2 3440 renumbered for comparisons
12 B1 453 -1137 B2 1590 renumbered for comparisons
13 B2 3568 2175 B2 1393 renumbered for comparisons
14 B2 3439 2435 B2 1004 renumbered for comparisons
15 B2 1594 809 B1 785 renumbered for comparisons
16 B2 1383 803 B1 580 renumbered for comparisons
17 B2 972 429 B2 543 renumbered for comparisons
18 B2 537 37 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9546

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.