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II.A.1. (XV.A.)

Listing of experimental data for Fe(CO)5 (Iron pentacarbonyl)

Other names
Iron carbonyl; Pentacarbonyl iron;
InChI=1S/5CO.Fe/c5*1-2; O#C[Fe](C#O)(C#O)(C#O)C#O
State Conformation
1A1 C4V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for Fe(CO)5 (Iron pentacarbonyl).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for Fe(CO)5 (Iron pentacarbonyl).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of Iron pentacarbonyl

Point Group D3h

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å

Calculated geometries for Fe(CO)5 (Iron pentacarbonyl).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Fe 5
C#O 5

Atom 1 Atom 2
C2 O7
C3 O8
C4 O9
C5 O10
C6 O11

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for Fe(CO)5 (Iron pentacarbonyl).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for Fe(CO)5 (Iron pentacarbonyl).