CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-1650.087331
Energy at 298.15K
HF Energy	-1650.087331
Nuclear repulsion energy	921.464497

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.07346	0.03632	0.03632

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

Geometric Data calculated at HSEh1PBE/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	1.213	1.641
C3	1.153	0.375	1.641
C4	0.713	-0.981	1.641
C5	-0.713	-0.981	1.641
C6	-1.153	0.375	1.641
C7	0.000	1.213	-1.641
C8	1.153	0.375	-1.641
C9	0.713	-0.981	-1.641
C10	-0.713	-0.981	-1.641
C11	-1.153	0.375	-1.641
H12	0.000	2.294	1.613
H13	2.182	0.709	1.613
H14	1.348	-1.856	1.613
H15	-1.348	-1.856	1.613
H16	-2.182	0.709	1.613
H17	0.000	2.294	-1.613
H18	2.182	0.709	-1.613
H19	1.348	-1.856	-1.613
H20	-1.348	-1.856	-1.613
H21	-2.182	0.709	-1.613

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		2.0403	2.0403	2.0403	2.0403	2.0403	2.0403	2.0403	2.0403	2.0403	2.0403	2.8045	2.8045	2.8045	2.8045	2.8045	2.8045	2.8045	2.8045	2.8045	2.8045
C2	2.0403		1.4254	2.3063	2.3063	1.4254	3.2819	3.5781	4.0113	4.0113	3.5781	1.0820	2.2394	3.3519	3.3519	2.2394	3.4290	3.9500	4.6715	4.6715	3.9500
C3	2.0403	1.4254		1.4254	2.3063	2.3063	3.5781	3.2819	3.5781	4.0113	4.0113	2.2394	1.0820	2.2394	3.3519	3.3519	3.9500	3.4290	3.9500	4.6715	4.6715
C4	2.0403	2.3063	1.4254		1.4254	2.3063	4.0113	3.5781	3.2819	3.5781	4.0113	3.3519	2.2394	1.0820	2.2394	3.3519	4.6715	3.9500	3.4290	3.9500	4.6715
C5	2.0403	2.3063	2.3063	1.4254		1.4254	4.0113	4.0113	3.5781	3.2819	3.5781	3.3519	3.3519	2.2394	1.0820	2.2394	4.6715	4.6715	3.9500	3.4290	3.9500
C6	2.0403	1.4254	2.3063	2.3063	1.4254		3.5781	4.0113	4.0113	3.5781	3.2819	2.2394	3.3519	3.3519	2.2394	1.0820	3.9500	4.6715	4.6715	3.9500	3.4290
C7	2.0403	3.2819	3.5781	4.0113	4.0113	3.5781		1.4254	2.3063	2.3063	1.4254	3.4290	3.9500	4.6715	4.6715	3.9500	1.0820	2.2394	3.3519	3.3519	2.2394
C8	2.0403	3.5781	3.2819	3.5781	4.0113	4.0113	1.4254		1.4254	2.3063	2.3063	3.9500	3.4290	3.9500	4.6715	4.6715	2.2394	1.0820	2.2394	3.3519	3.3519
C9	2.0403	4.0113	3.5781	3.2819	3.5781	4.0113	2.3063	1.4254		1.4254	2.3063	4.6715	3.9500	3.4290	3.9500	4.6715	3.3519	2.2394	1.0820	2.2394	3.3519
C10	2.0403	4.0113	4.0113	3.5781	3.2819	3.5781	2.3063	2.3063	1.4254		1.4254	4.6715	4.6715	3.9500	3.4290	3.9500	3.3519	3.3519	2.2394	1.0820	2.2394
C11	2.0403	3.5781	4.0113	4.0113	3.5781	3.2819	1.4254	2.3063	2.3063	1.4254		3.9500	4.6715	4.6715	3.9500	3.4290	2.2394	3.3519	3.3519	2.2394	1.0820
H12	2.8045	1.0820	2.2394	3.3519	3.3519	2.2394	3.4290	3.9500	4.6715	4.6715	3.9500		2.6970	4.3638	4.3638	2.6970	3.2260	4.2048	5.4267	5.4267	4.2048
H13	2.8045	2.2394	1.0820	2.2394	3.3519	3.3519	3.9500	3.4290	3.9500	4.6715	4.6715	2.6970		2.6970	4.3638	4.3638	4.2048	3.2260	4.2048	5.4267	5.4267
H14	2.8045	3.3519	2.2394	1.0820	2.2394	3.3519	4.6715	3.9500	3.4290	3.9500	4.6715	4.3638	2.6970		2.6970	4.3638	5.4267	4.2048	3.2260	4.2048	5.4267
H15	2.8045	3.3519	3.3519	2.2394	1.0820	2.2394	4.6715	4.6715	3.9500	3.4290	3.9500	4.3638	4.3638	2.6970		2.6970	5.4267	5.4267	4.2048	3.2260	4.2048
H16	2.8045	2.2394	3.3519	3.3519	2.2394	1.0820	3.9500	4.6715	4.6715	3.9500	3.4290	2.6970	4.3638	4.3638	2.6970		4.2048	5.4267	5.4267	4.2048	3.2260
H17	2.8045	3.4290	3.9500	4.6715	4.6715	3.9500	1.0820	2.2394	3.3519	3.3519	2.2394	3.2260	4.2048	5.4267	5.4267	4.2048		2.6970	4.3638	4.3638	2.6970
H18	2.8045	3.9500	3.4290	3.9500	4.6715	4.6715	2.2394	1.0820	2.2394	3.3519	3.3519	4.2048	3.2260	4.2048	5.4267	5.4267	2.6970		2.6970	4.3638	4.3638
H19	2.8045	4.6715	3.9500	3.4290	3.9500	4.6715	3.3519	2.2394	1.0820	2.2394	3.3519	5.4267	4.2048	3.2260	4.2048	5.4267	4.3638	2.6970		2.6970	4.3638
H20	2.8045	4.6715	4.6715	3.9500	3.4290	3.9500	3.3519	3.3519	2.2394	1.0820	2.2394	5.4267	5.4267	4.2048	3.2260	4.2048	4.3638	4.3638	2.6970		2.6970
H21	2.8045	3.9500	4.6715	4.6715	3.9500	3.4290	2.2394	3.3519	3.3519	2.2394	1.0820	4.2048	5.4267	5.4267	4.2048	3.2260	2.6970	4.3638	4.3638	2.6970

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.555	Fe1	C2	C6	69.555
Fe1	C2	H12	124.978	Fe1	C3	C2	69.555
Fe1	C3	C4	69.555	Fe1	C3	H13	124.978
Fe1	C4	C3	69.555	Fe1	C4	C5	69.555
Fe1	C4	H14	124.978	Fe1	C5	C4	69.555
Fe1	C5	C6	69.555	Fe1	C5	H15	124.978
Fe1	C6	C2	69.555	Fe1	C6	C5	69.555
Fe1	C6	H16	124.978	Fe1	C7	C8	69.555
Fe1	C7	C11	69.555	Fe1	C7	H17	124.978
Fe1	C8	C7	69.555	Fe1	C8	C9	69.555
Fe1	C8	H18	124.978	Fe1	C9	C8	69.555
Fe1	C9	C10	69.555	Fe1	C9	H19	124.978
Fe1	C10	C9	69.555	Fe1	C10	C11	69.555
Fe1	C10	H20	124.978	Fe1	C11	C7	69.555
Fe1	C11	C10	69.555	Fe1	C11	H21	124.978
C2	Fe1	C3	40.890	C2	Fe1	C4	68.831
C2	Fe1	C5	68.831	C2	Fe1	C6	40.890
C2	Fe1	C7	107.078	C2	Fe1	C8	122.528
C2	Fe1	C9	158.836	C2	Fe1	C10	158.836
C2	Fe1	C11	122.528	C2	C3	C4	108.000
C2	C3	H13	125.986	C2	C6	C5	108.000
C2	C6	H16	125.986	C3	Fe1	C4	40.890
C3	Fe1	C5	68.831	C3	Fe1	C6	68.831
C3	Fe1	C7	122.528	C3	Fe1	C8	107.078
C3	Fe1	C9	122.528	C3	Fe1	C10	158.836
C3	Fe1	C11	158.836	C3	C2	C5	72.000
C3	C2	H12	125.986	C3	C4	C5	108.000
C3	C4	H14	125.986	C4	Fe1	C5	40.890
C4	Fe1	C6	68.831	C4	Fe1	C7	158.836
C4	Fe1	C8	122.528	C4	Fe1	C9	107.078
C4	Fe1	C10	122.528	C4	Fe1	C11	158.836
C4	C3	H13	125.986	C4	C5	C6	108.000
C4	C5	H15	125.986	C5	Fe1	C6	40.890
C5	Fe1	C7	158.836	C5	Fe1	C8	158.836
C5	Fe1	C9	122.528	C5	Fe1	C10	107.078
C5	Fe1	C11	122.528	C5	C4	H14	125.986
C5	C6	H16	125.986	C6	Fe1	C7	122.528
C6	Fe1	C8	158.836	C6	Fe1	C9	158.836
C6	Fe1	C10	122.528	C6	Fe1	C11	107.078
C6	C2	H12	125.986	C6	C5	H15	125.986
C7	Fe1	C8	40.890	C7	Fe1	C9	68.831
C7	Fe1	C10	68.831	C7	Fe1	C11	40.890
C7	C8	C9	108.000	C7	C8	H18	125.986
C7	C11	C10	108.000	C7	C11	H21	125.986
C8	Fe1	C9	40.890	C8	Fe1	C10	68.831
C8	Fe1	C11	68.831	C8	C7	C11	108.000
C8	C7	H17	125.986	C8	C9	C10	108.000
C8	C9	H19	125.986	C9	Fe1	C10	40.890
C9	Fe1	C11	68.831	C9	C8	H18	125.986
C9	C10	C11	108.000	C9	C10	H20	125.986
C10	Fe1	C11	40.890	C10	C9	H19	125.986
C10	C11	H21	125.986	C11	C7	H17	125.986
C11	C10	H20	125.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	Fe	0.491
2	C	-0.202
3	C	-0.202
4	C	-0.202
5	C	-0.202
6	C	-0.202
7	C	-0.202
8	C	-0.202
9	C	-0.202
10	C	-0.202
11	C	-0.202
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.153
17	H	0.153
18	H	0.153
19	H	0.153
20	H	0.153
21	H	0.153

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	-0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-67.135	0.000	0.000
y	0.000	-67.134	0.000
z	0.000	0.000	-81.478

Traceless
	x	y	z
x	7.171	0.000	0.000
y	0.000	7.172	0.000
z	0.000	0.000	-14.343

Polar
3z²-r²	-28.686
x²-y²	-0.001
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	16.265	0.000	0.000
y	0.000	16.262	0.000
z	0.000	0.000	20.237

<r²> (average value of r²) Å²

<r²>	373.347
(<r²>)^1/2	19.322

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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