return to home page

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

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

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2002 -119 A1' 2121  
2 A1 1842 -200 A1' 2042  
3 A1 741 298 A1' 443  
4 A1 644 230 A1' 413  
5 A1 572 189 A2' 383  
6 A1 101 -1933 A2" 2034  
7 A2 467 -152 A2" 619  
8 B1 616 187 A2" 429  
9 B1 104 4 A2" 100  
10 B2 2082 68 E' 2013  
11 B2 633 -1381 E' 2013  
12 B2 266 -379 E' 645  
13 B2 201i -846 E' 645  
14 E 2121 1578 E' 543  
15 E 792 318 E' 474  
16 E 579 474 E' 105  
17 E 547 473 E' 74  
18 E 361 -127 E" 488  
19 E 120 -255 E" 375  
20 E 88 -10 E" 97  
The calculated vibrational frequencies were scaled by 0.9422

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.