return to home page

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

Compare vibrational frequencies in CCCBDB for Fe(CO)5 (Iron pentacarbonyl)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1990 -131 A1' 2121  
2 A1' 1914 -128 A1' 2042  
3 A1' 403 -40 A1' 443  
4 A2' 357 -56 A1' 413  
5 A2" 1917 1534 A2' 383  
6 A2" 594 -1440 A2" 2034  
7 A2" 464 -154 A2" 619  
8 A2" 427 -2 A2" 429  
9 A2" 110 10 A2" 100  
10 E' 1889 -124 E' 2013  
11 E' 630 -15 E' 645  
12 E' 477 -65 E' 543  
13 E' 427 -48 E' 474  
14 E' 108 3 E' 105  
15 E' 49 -25 E' 74  
16 E" 535 47 E" 488  
17 E" 349 -26 E" 375  
18 E" 98 1 E" 97  
The calculated vibrational frequencies were scaled by 0.9612

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.