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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 A' 3571 26 A1 3545  
2 A' 3449 9 A1 3440  
3 A' 1718 -22 A1 1740  
4 A' 1621 31 A1 1590  
5 A' 1122 -23 A1 1145  
6 A' 928 -12 A1 940  
7 A' 778 223 A2 555 renumbered for comparisons
8 A' 560 81 A1 479 renumbered for comparisons
9 A' 470 237 A2 233  
10 A' 454 -3081 B2 3535 renumbered for comparisons
11 A" 3568 128 B2 3440 renumbered for comparisons
12 A" 3439 1849 B2 1590 renumbered for comparisons
13 A" 1594 201 B2 1393 renumbered for comparisons
14 A" 1383 379 B2 1004 renumbered for comparisons
15 A" 972 187 B1 785 renumbered for comparisons
16 A" 537 -43 B1 580 renumbered for comparisons
17 A" 468 -75 B2 543 renumbered for comparisons
18 A" 142 -358 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.