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

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

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1985 -135 A1' 2121  
2 A1' 1909 -133 A1' 2042  
3 A1' 429 -13 A1' 443  
4 A2' 348 -65 A1' 413  
5 A2" 1911 1528 A2' 383  
6 A2" 594 -1440 A2" 2034  
7 A2" 464 -155 A2" 619  
8 A2" 408 -21 A2" 429  
9 A2" 110 10 A2" 100  
10 E' 1884 -130 E' 2013  
11 E' 631 -14 E' 645  
12 E' 476 -67 E' 543  
13 E' 418 -56 E' 474  
14 E' 103 -2 E' 105  
15 E' 50 -25 E' 74  
16 E" 532 44 E" 488  
17 E" 346 -29 E" 375  
18 E" 96 -1 E" 97  
The calculated vibrational frequencies were scaled by 0.9613

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.