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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3636 91 A1 3545  
2 A' 3503 63 A1 3440  
3 A' 1687 -53 A1 1740  
4 A' 1612 22 A1 1590  
5 A' 1115 -30 A1 1145  
6 A' 945 5 A1 940  
7 A' 749 194 A2 555 renumbered for comparisons
8 A' 557 78 A1 479 renumbered for comparisons
9 A' 489 256 A2 233  
10 A' 464 -3071 B2 3535 renumbered for comparisons
11 A" 3633 193 B2 3440 renumbered for comparisons
12 A" 3495 1905 B2 1590 renumbered for comparisons
13 A" 1601 208 B2 1393 renumbered for comparisons
14 A" 1423 419 B2 1004 renumbered for comparisons
15 A" 985 200 B1 785 renumbered for comparisons
16 A" 538 -42 B1 580 renumbered for comparisons
17 A" 494 -49 B2 543 renumbered for comparisons
18 A" 197 -303 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9577

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.