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Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

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

No experimental rotational constants available.
Calculated rotational constants for Fe(CO)5 (Iron pentacarbonyl).

Point Group D3h

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCO 1.145 2 7 1976Hellwege(II/7) average of equitorial and axial
picture of 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 x (Å) y (Å) z (Å)
Fe1 0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.8240
C3 0.0000 1.8240 0.0000
C4 1.5796 -0.9120 0.0000
C5 -1.5796 -0.9120 0.0000
C6 0.0000 0.0000 -1.8240
O7 0.0000 0.0000 2.9690
O8 0.0000 2.9690 0.0000
O9 2.5712 -1.4845 0.0000
O10 -2.5712 -1.4845 0.0000
O11 0.0000 0.0000 -2.9690

Atom - Atom Distances (Å)

  Fe1 C2 C3 C4 C5 C6 O7 O8 O9 O10 O11
Fe11.82401.82401.82401.82401.82402.96902.96902.96902.96902.9690
C21.82402.57952.57952.57953.64801.14503.48453.48453.48454.7930
C31.82402.57953.15933.15932.57953.48451.14504.19024.19023.4845
C41.82402.57953.15933.15932.57953.48454.19021.14504.19023.4845
C51.82402.57953.15933.15932.57953.48454.19024.19021.14503.4845
C61.82403.64802.57952.57952.57954.79303.48453.48453.48451.1450
O72.96901.14503.48453.48453.48454.79304.19884.19884.19885.9380
O82.96903.48451.14504.19024.19023.48454.19885.14255.14254.1988
O92.96903.48454.19021.14504.19023.48454.19885.14255.14254.1988
O102.96903.48454.19024.19021.14503.48454.19885.14255.14254.1988
O112.96904.79303.48453.48453.48451.14505.93804.19884.19884.1988

Calculated geometries for Fe(CO)5 (Iron pentacarbonyl).
References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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