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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1856 -264 A1' 2121  
2 A1' 1808 -234 A1' 2042  
3 A1' 560 118 A1' 443  
4 A1' 424 10 A1' 413  
5 A2' 394 11 A2' 383  
6 A2" 1774 -260 A2" 2034  
7 A2" 698 79 A2" 619  
8 A2" 559 130 A2" 429  
9 A2" 113 13 A2" 100  
10 E' 2167 154 E' 2013  
11 E' 857 212 E' 645  
12 E' 522 -21 E' 543  
13 E' 469 -6 E' 474  
14 E' 162 58 E' 105  
15 E' 64 -11 E' 74  
16 E" 605 117 E" 488  
17 E" 452 77 E" 375  
18 E" 120 23 E" 97  
The calculated vibrational frequencies were scaled by 0.9631

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.