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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1854 -266 A1' 2121  
2 A1' 1793 -248 A1' 2042  
3 A1' 602 159 A1' 443  
4 A1' 448 35 A1' 413  
5 A2' 386 3 A2' 383  
6 A2" 1782 -252 A2" 2034  
7 A2" 739 120 A2" 619  
8 A2" 585 156 A2" 429  
9 A2" 106 6 A2" 100  
10 E' 2508 495 E' 2013  
11 E' 974 329 E' 645  
12 E' 540 -2 E' 543  
13 E' 524 50 E' 474  
14 E' 161 57 E' 105  
15 E' 77 2 E' 74  
16 E" 634 146 E" 488  
17 E" 458 83 E" 375  
18 E" 119 22 E" 97  
The calculated vibrational frequencies were scaled by 0.9663

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.