return to home page

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

Compare vibrational frequencies in CCCBDB for NH2CONH2 (Urea)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3648 103 A1 3545  
2 A' 3497 57 A1 3440  
3 A' 1654 -86 A1 1740  
4 A' 1593 3 A1 1590  
5 A' 1108 -37 A1 1145  
6 A' 919 -21 A1 940  
7 A' 712 157 A2 555 renumbered for comparisons
8 A' 541 62 A1 479 renumbered for comparisons
9 A' 454 221 A2 233  
10 A' 443 -3092 B2 3535 renumbered for comparisons
11 A" 3645 205 B2 3440 renumbered for comparisons
12 A" 3489 1899 B2 1590 renumbered for comparisons
13 A" 1600 207 B2 1393 renumbered for comparisons
14 A" 1394 390 B2 1004 renumbered for comparisons
15 A" 981 196 B1 785 renumbered for comparisons
16 A" 522 -58 B1 580 renumbered for comparisons
17 A" 452 -91 B2 543 renumbered for comparisons
18 A" 182 -318 B1 500 renumbered for comparisons
The calculated vibrational frequencies were scaled by 0.9745

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.