CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D5H	¹A₁^'

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-1648.272267
Energy at 298.15K
HF Energy	-1646.654304
Nuclear repulsion energy	904.073495

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.07399	0.03388	0.03388

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31+G**

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.355	1.896
C3	1.289	0.419	1.896
C4	0.797	-1.096	1.896
C5	-0.797	-1.096	1.896
C6	-1.289	0.419	1.896
C7	0.000	1.355	-1.896
C8	1.289	0.419	-1.896
C9	0.797	-1.096	-1.896
C10	-0.797	-1.096	-1.896
C11	-1.289	0.419	-1.896
H12	0.000	2.409	1.748
H13	2.291	0.744	1.748
H14	1.416	-1.949	1.748
H15	-1.416	-1.949	1.748
H16	-2.291	0.744	1.748
H17	0.000	2.409	-1.748
H18	2.291	0.744	-1.748
H19	1.416	-1.949	-1.748
H20	-1.416	-1.949	-1.748
H21	-2.291	0.744	-1.748

Atom - Atom Distances (Å)

	Fe1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
Fe1		2.3305	2.3305	2.3305	2.3305	2.3305	2.3305	2.3305	2.3305	2.3305	2.3305	2.9765	2.9765	2.9765	2.9765	2.9765	2.9765	2.9765	2.9765	2.9765	2.9765
C2	2.3305		1.5932	2.5779	2.5779	1.5932	3.7917	4.1128	4.5850	4.5850	4.1128	1.0643	2.3759	3.5980	3.5980	2.3759	3.7932	4.3475	5.1187	5.1187	4.3475
C3	2.3305	1.5932		1.5932	2.5779	2.5779	4.1128	3.7917	4.1128	4.5850	4.5850	2.3759	1.0643	2.3759	3.5980	3.5980	4.3475	3.7932	4.3475	5.1187	5.1187
C4	2.3305	2.5779	1.5932		1.5932	2.5779	4.5850	4.1128	3.7917	4.1128	4.5850	3.5980	2.3759	1.0642	2.3759	3.5980	5.1187	4.3475	3.7932	4.3475	5.1187
C5	2.3305	2.5779	2.5779	1.5932		1.5932	4.5850	4.5850	4.1128	3.7917	4.1128	3.5980	3.5980	2.3759	1.0642	2.3759	5.1187	5.1187	4.3475	3.7932	4.3475
C6	2.3305	1.5932	2.5779	2.5779	1.5932		4.1128	4.5850	4.5850	4.1128	3.7917	2.3759	3.5980	3.5980	2.3759	1.0643	4.3475	5.1187	5.1187	4.3475	3.7932
C7	2.3305	3.7917	4.1128	4.5850	4.5850	4.1128		1.5932	2.5779	2.5779	1.5932	3.7932	4.3475	5.1187	5.1187	4.3475	1.0643	2.3759	3.5980	3.5980	2.3759
C8	2.3305	4.1128	3.7917	4.1128	4.5850	4.5850	1.5932		1.5932	2.5779	2.5779	4.3475	3.7932	4.3475	5.1187	5.1187	2.3759	1.0643	2.3759	3.5980	3.5980
C9	2.3305	4.5850	4.1128	3.7917	4.1128	4.5850	2.5779	1.5932		1.5932	2.5779	5.1187	4.3475	3.7932	4.3475	5.1187	3.5980	2.3759	1.0642	2.3759	3.5980
C10	2.3305	4.5850	4.5850	4.1128	3.7917	4.1128	2.5779	2.5779	1.5932		1.5932	5.1187	5.1187	4.3475	3.7932	4.3475	3.5980	3.5980	2.3759	1.0642	2.3759
C11	2.3305	4.1128	4.5850	4.5850	4.1128	3.7917	1.5932	2.5779	2.5779	1.5932		4.3475	5.1187	5.1187	4.3475	3.7932	2.3759	3.5980	3.5980	2.3759	1.0643
H12	2.9765	1.0643	2.3759	3.5980	3.5980	2.3759	3.7932	4.3475	5.1187	5.1187	4.3475		2.8322	4.5825	4.5825	2.8322	3.4959	4.4992	5.7638	5.7638	4.4992
H13	2.9765	2.3759	1.0643	2.3759	3.5980	3.5980	4.3475	3.7932	4.3475	5.1187	5.1187	2.8322		2.8322	4.5825	4.5825	4.4992	3.4959	4.4992	5.7638	5.7638
H14	2.9765	3.5980	2.3759	1.0642	2.3759	3.5980	5.1187	4.3475	3.7932	4.3475	5.1187	4.5825	2.8322		2.8322	4.5825	5.7638	4.4992	3.4959	4.4992	5.7638
H15	2.9765	3.5980	3.5980	2.3759	1.0642	2.3759	5.1187	5.1187	4.3475	3.7932	4.3475	4.5825	4.5825	2.8322		2.8322	5.7638	5.7638	4.4992	3.4959	4.4992
H16	2.9765	2.3759	3.5980	3.5980	2.3759	1.0643	4.3475	5.1187	5.1187	4.3475	3.7932	2.8322	4.5825	4.5825	2.8322		4.4992	5.7638	5.7638	4.4992	3.4959
H17	2.9765	3.7932	4.3475	5.1187	5.1187	4.3475	1.0643	2.3759	3.5980	3.5980	2.3759	3.4959	4.4992	5.7638	5.7638	4.4992		2.8322	4.5825	4.5825	2.8322
H18	2.9765	4.3475	3.7932	4.3475	5.1187	5.1187	2.3759	1.0643	2.3759	3.5980	3.5980	4.4992	3.4959	4.4992	5.7638	5.7638	2.8322		2.8322	4.5825	4.5825
H19	2.9765	5.1187	4.3475	3.7932	4.3475	5.1187	3.5980	2.3759	1.0642	2.3759	3.5980	5.7638	4.4992	3.4959	4.4992	5.7638	4.5825	2.8322		2.8322	4.5825
H20	2.9765	5.1187	5.1187	4.3475	3.7932	4.3475	3.5980	3.5980	2.3759	1.0642	2.3759	5.7638	5.7638	4.4992	3.4959	4.4992	4.5825	4.5825	2.8322		2.8322
H21	2.9765	4.3475	5.1187	5.1187	4.3475	3.7932	2.3759	3.5980	3.5980	2.3759	1.0643	4.4992	5.7638	5.7638	4.4992	3.4959	2.8322	4.5825	4.5825	2.8322

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	70.012	Fe1	C2	C6	70.012
Fe1	C2	H12	117.571	Fe1	C3	C2	70.012
Fe1	C3	C4	70.012	Fe1	C3	H13	117.571
Fe1	C4	C3	70.012	Fe1	C4	C5	70.012
Fe1	C4	H14	117.571	Fe1	C5	C4	70.012
Fe1	C5	C6	70.012	Fe1	C5	H15	117.571
Fe1	C6	C2	70.012	Fe1	C6	C5	70.012
Fe1	C6	H16	117.571	Fe1	C7	C8	70.012
Fe1	C7	C11	70.012	Fe1	C7	H17	117.571
Fe1	C8	C7	70.012	Fe1	C8	C9	70.012
Fe1	C8	H18	117.571	Fe1	C9	C8	70.012
Fe1	C9	C10	70.012	Fe1	C9	H19	117.571
Fe1	C10	C9	70.012	Fe1	C10	C11	70.012
Fe1	C10	H20	117.571	Fe1	C11	C7	70.012
Fe1	C11	C10	70.012	Fe1	C11	H21	117.571
C2	Fe1	C3	39.976	C2	Fe1	C4	67.157
C2	Fe1	C5	67.157	C2	Fe1	C6	39.976
C2	Fe1	C7	108.882	C2	Fe1	C8	123.869
C2	Fe1	C9	159.295	C2	Fe1	C10	159.295
C2	Fe1	C11	123.869	C2	C3	C4	108.000
C2	C3	H13	125.597	C2	C6	C5	108.000
C2	C6	H16	125.597	C3	Fe1	C4	39.976
C3	Fe1	C5	67.157	C3	Fe1	C6	67.157
C3	Fe1	C7	123.869	C3	Fe1	C8	108.882
C3	Fe1	C9	123.869	C3	Fe1	C10	159.295
C3	Fe1	C11	159.295	C3	C2	C5	72.000
C3	C2	H12	125.597	C3	C4	C5	108.000
C3	C4	H14	125.597	C4	Fe1	C5	39.976
C4	Fe1	C6	67.157	C4	Fe1	C7	159.295
C4	Fe1	C8	123.869	C4	Fe1	C9	108.882
C4	Fe1	C10	123.869	C4	Fe1	C11	159.295
C4	C3	H13	125.597	C4	C5	C6	108.000
C4	C5	H15	125.597	C5	Fe1	C6	39.976
C5	Fe1	C7	159.295	C5	Fe1	C8	159.295
C5	Fe1	C9	123.869	C5	Fe1	C10	108.882
C5	Fe1	C11	123.869	C5	C4	H14	125.597
C5	C6	H16	125.597	C6	Fe1	C7	123.869
C6	Fe1	C8	159.295	C6	Fe1	C9	159.295
C6	Fe1	C10	123.869	C6	Fe1	C11	108.882
C6	C2	H12	125.597	C6	C5	H15	125.597
C7	Fe1	C8	39.976	C7	Fe1	C9	67.157
C7	Fe1	C10	67.157	C7	Fe1	C11	39.976
C7	C8	C9	108.000	C7	C8	H18	125.597
C7	C11	C10	108.000	C7	C11	H21	125.597
C8	Fe1	C9	39.976	C8	Fe1	C10	67.157
C8	Fe1	C11	67.157	C8	C7	C11	108.000
C8	C7	H17	125.597	C8	C9	C10	108.000
C8	C9	H19	125.597	C9	Fe1	C10	39.976
C9	Fe1	C11	67.157	C9	C8	H18	125.597
C9	C10	C11	108.000	C9	C10	H20	125.597
C10	Fe1	C11	39.976	C10	C9	H19	125.597
C10	C11	H21	125.597	C11	C7	H17	125.597
C11	C10	H20	125.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for Fe(C₅H₅)₂ (ferrocene)

using model chemistry: MP3/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for Fe(C5H5)2 (ferrocene)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for Fe(C₅H₅)₂ (ferrocene)