CCCBDB calculation results Page

Energy calculated at PM6

	hartrees
Energy at 0K
Energy at 298.15K	0.078476
Nuclear repulsion energy	362.973481

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 PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2790	2964	0.00
2	A₁'	1303	1385	0.00
3	A₁'	771	819	0.00
4	A₁'	270	287	0.00
5	A₁"	1220	1296	0.00
6	A₁"	28	29	0.00
7	A₂'	1220	1296	0.00
8	A₂"	2778	2951	181.60
9	A₂"	1313	1395	2.73
10	A₂"	759	806	527.74
11	A₂"	505	537	16.19
12	E₁'	2769	2941	829.84
12	E₁'	2769	2941	829.70
13	E₁'	1432	1522	2.79
13	E₁'	1432	1522	2.78
14	E₁'	1059	1125	55.20
14	E₁'	1059	1125	55.25
15	E₁'	833	885	0.55
15	E₁'	833	885	0.59
16	E₁'	368	391	2.00
16	E₁'	368	391	1.99
17	E₁'	52i	56i	9.31
17	E₁'	52i	56i	9.32
18	E₁"	2764	2936	0.00
18	E₁"	2764	2936	0.00
19	E₁"	1432	1522	0.00
19	E₁"	1432	1522	0.00
20	E₁"	1057	1123	0.00
20	E₁"	1057	1123	0.00
21	E₁"	800	850	0.00
21	E₁"	800	850	0.00
22	E₁"	296	314	0.00
22	E₁"	296	314	0.00
23	E₂'	2765	2937	0.00
23	E₂'	2765	2937	0.00
24	E₂'	1362	1447	0.00
24	E₂'	1362	1447	0.00
25	E₂'	1105	1174	0.00
25	E₂'	1105	1174	0.00
26	E₂'	852	905	0.00
26	E₂'	852	905	0.00
27	E₂'	756	803	0.00
27	E₂'	756	803	0.00
28	E₂'	520	553	0.00
28	E₂'	520	553	0.00
29	E₂"	2763	2935	0.00
29	E₂"	2762	2935	0.00
30	E₂"	1335	1418	0.00
30	E₂"	1335	1418	0.00
31	E₂"	1101	1170	0.00
31	E₂"	1101	1170	0.00
32	E₂"	832	884	0.00
32	E₂"	832	884	0.00
33	E₂"	753	800	0.00
33	E₂"	753	800	0.00
34	E₂"	513	545	0.00
34	E₂"	513	545	0.00

Unscaled Zero Point Vibrational Energy (zpe) 33890.4 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 36005.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PM6

A	B	C
0.07270	0.03525	0.03525

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

Geometric Data calculated at PM6

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.220	1.659
C3	1.161	0.377	1.659
C4	0.717	-0.987	1.659
C5	-0.717	-0.987	1.659
C6	-1.161	0.377	1.659
C7	0.000	1.220	-1.659
C8	1.161	0.377	-1.659
C9	0.717	-0.987	-1.659
C10	-0.717	-0.987	-1.659
C11	-1.161	0.377	-1.659
H12	0.000	2.297	1.787
H13	2.184	0.710	1.787
H14	1.350	-1.858	1.787
H15	-1.350	-1.858	1.787
H16	-2.184	0.710	1.787
H17	0.000	2.297	-1.787
H18	2.184	0.710	-1.787
H19	1.350	-1.858	-1.787
H20	-1.350	-1.858	-1.787
H21	-2.184	0.710	-1.787

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		2.0592	2.0592	2.0592	2.0592	2.0592	2.0592	2.0592	2.0592	2.0592	2.0592	2.9104	2.9104	2.9104	2.9104	2.9104	2.9104	2.9104	2.9104	2.9104	2.9104
C2	2.0592		1.4347	2.3213	2.3213	1.4347	3.3171	3.6141	4.0487	4.0487	3.6141	1.0842	2.2471	3.3641	3.3641	2.2471	3.6101	4.1118	4.8140	4.8140	4.1118
C3	2.0592	1.4347		1.4347	2.3213	2.3213	3.6141	3.3171	3.6141	4.0487	4.0487	2.2471	1.0842	2.2471	3.3641	3.3641	4.1118	3.6101	4.1118	4.8140	4.8140
C4	2.0592	2.3213	1.4347		1.4347	2.3213	4.0487	3.6141	3.3171	3.6141	4.0487	3.3641	2.2471	1.0842	2.2471	3.3641	4.8140	4.1118	3.6101	4.1118	4.8140
C5	2.0592	2.3213	2.3213	1.4347		1.4347	4.0487	4.0487	3.6141	3.3171	3.6141	3.3641	3.3641	2.2471	1.0842	2.2471	4.8140	4.8140	4.1118	3.6101	4.1118
C6	2.0592	1.4347	2.3213	2.3213	1.4347		3.6141	4.0487	4.0487	3.6141	3.3171	2.2471	3.3641	3.3641	2.2471	1.0842	4.1118	4.8140	4.8140	4.1118	3.6101
C7	2.0592	3.3171	3.6141	4.0487	4.0487	3.6141		1.4347	2.3213	2.3213	1.4347	3.6101	4.1118	4.8140	4.8140	4.1118	1.0842	2.2471	3.3641	3.3641	2.2471
C8	2.0592	3.6141	3.3171	3.6141	4.0487	4.0487	1.4347		1.4347	2.3213	2.3213	4.1118	3.6101	4.1118	4.8140	4.8140	2.2471	1.0842	2.2471	3.3641	3.3641
C9	2.0592	4.0487	3.6141	3.3171	3.6141	4.0487	2.3213	1.4347		1.4347	2.3213	4.8140	4.1118	3.6101	4.1118	4.8140	3.3641	2.2471	1.0842	2.2471	3.3641
C10	2.0592	4.0487	4.0487	3.6141	3.3171	3.6141	2.3213	2.3213	1.4347		1.4347	4.8140	4.8140	4.1118	3.6101	4.1118	3.3641	3.3641	2.2471	1.0842	2.2471
C11	2.0592	3.6141	4.0487	4.0487	3.6141	3.3171	1.4347	2.3213	2.3213	1.4347		4.1118	4.8140	4.8140	4.1118	3.6101	2.2471	3.3641	3.3641	2.2471	1.0842
H12	2.9104	1.0842	2.2471	3.3641	3.3641	2.2471	3.6101	4.1118	4.8140	4.8140	4.1118		2.7002	4.3690	4.3690	2.7002	3.5747	4.4799	5.6450	5.6450	4.4799
H13	2.9104	2.2471	1.0842	2.2471	3.3641	3.3641	4.1118	3.6101	4.1118	4.8140	4.8140	2.7002		2.7002	4.3690	4.3690	4.4799	3.5747	4.4799	5.6450	5.6450
H14	2.9104	3.3641	2.2471	1.0842	2.2471	3.3641	4.8140	4.1118	3.6101	4.1118	4.8140	4.3690	2.7002		2.7002	4.3690	5.6450	4.4799	3.5747	4.4799	5.6450
H15	2.9104	3.3641	3.3641	2.2471	1.0842	2.2471	4.8140	4.8140	4.1118	3.6101	4.1118	4.3690	4.3690	2.7002		2.7002	5.6450	5.6450	4.4799	3.5747	4.4799
H16	2.9104	2.2471	3.3641	3.3641	2.2471	1.0842	4.1118	4.8140	4.8140	4.1118	3.6101	2.7002	4.3690	4.3690	2.7002		4.4799	5.6450	5.6450	4.4799	3.5747
H17	2.9104	3.6101	4.1118	4.8140	4.8140	4.1118	1.0842	2.2471	3.3641	3.3641	2.2471	3.5747	4.4799	5.6450	5.6450	4.4799		2.7002	4.3690	4.3690	2.7002
H18	2.9104	4.1118	3.6101	4.1118	4.8140	4.8140	2.2471	1.0842	2.2471	3.3641	3.3641	4.4799	3.5747	4.4799	5.6450	5.6450	2.7002		2.7002	4.3690	4.3690
H19	2.9104	4.8140	4.1118	3.6101	4.1118	4.8140	3.3641	2.2471	1.0842	2.2471	3.3641	5.6450	4.4799	3.5747	4.4799	5.6450	4.3690	2.7002		2.7002	4.3690
H20	2.9104	4.8140	4.8140	4.1118	3.6101	4.1118	3.3641	3.3641	2.2471	1.0842	2.2471	5.6450	5.6450	4.4799	3.5747	4.4799	4.3690	4.3690	2.7002		2.7002
H21	2.9104	4.1118	4.8140	4.8140	4.1118	3.6101	2.2471	3.3641	3.3641	2.2471	1.0842	4.4799	5.6450	5.6450	4.4799	3.5747	2.7002	4.3690	4.3690	2.7002

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.613	Fe1	C2	C6	69.613
Fe1	C2	H12	133.168	Fe1	C3	C2	69.613
Fe1	C3	C4	69.613	Fe1	C3	H13	133.168
Fe1	C4	C3	69.613	Fe1	C4	C5	69.613
Fe1	C4	H14	133.168	Fe1	C5	C4	69.613
Fe1	C5	C6	69.613	Fe1	C5	H15	133.168
Fe1	C6	C2	69.613	Fe1	C6	C5	69.613
Fe1	C6	H16	133.168	Fe1	C7	C8	69.613
Fe1	C7	C11	69.613	Fe1	C7	H17	133.168
Fe1	C8	C7	69.613	Fe1	C8	C9	69.613
Fe1	C8	H18	133.168	Fe1	C9	C8	69.613
Fe1	C9	C10	69.613	Fe1	C9	H19	133.168
Fe1	C10	C9	69.613	Fe1	C10	C11	69.613
Fe1	C10	H20	133.168	Fe1	C11	C7	69.613
Fe1	C11	C10	69.613	Fe1	C11	H21	133.168
C2	Fe1	C3	40.774	C2	Fe1	C4	68.618
C2	Fe1	C5	68.618	C2	Fe1	C6	40.774
C2	Fe1	C7	107.307	C2	Fe1	C8	122.698
C2	Fe1	C9	158.894	C2	Fe1	C10	158.894
C2	Fe1	C11	122.698	C2	C3	C4	108.000
C2	C3	H13	125.706	C2	C6	C5	108.000
C2	C6	H16	125.706	C3	Fe1	C4	40.774
C3	Fe1	C5	68.618	C3	Fe1	C6	68.618
C3	Fe1	C7	122.698	C3	Fe1	C8	107.307
C3	Fe1	C9	122.698	C3	Fe1	C10	158.894
C3	Fe1	C11	158.894	C3	C2	C5	72.000
C3	C2	H12	125.706	C3	C4	C5	108.000
C3	C4	H14	125.706	C4	Fe1	C5	40.774
C4	Fe1	C6	68.618	C4	Fe1	C7	158.894
C4	Fe1	C8	122.698	C4	Fe1	C9	107.307
C4	Fe1	C10	122.698	C4	Fe1	C11	158.894
C4	C3	H13	125.706	C4	C5	C6	108.000
C4	C5	H15	125.706	C5	Fe1	C6	40.774
C5	Fe1	C7	158.894	C5	Fe1	C8	158.894
C5	Fe1	C9	122.698	C5	Fe1	C10	107.307
C5	Fe1	C11	122.698	C5	C4	H14	125.706
C5	C6	H16	125.706	C6	Fe1	C7	122.698
C6	Fe1	C8	158.894	C6	Fe1	C9	158.894
C6	Fe1	C10	122.698	C6	Fe1	C11	107.307
C6	C2	H12	125.706	C6	C5	H15	125.706
C7	Fe1	C8	40.774	C7	Fe1	C9	68.618
C7	Fe1	C10	68.618	C7	Fe1	C11	40.774
C7	C8	C9	108.000	C7	C8	H18	125.706
C7	C11	C10	108.000	C7	C11	H21	125.706
C8	Fe1	C9	40.774	C8	Fe1	C10	68.618
C8	Fe1	C11	68.618	C8	C7	C11	108.000
C8	C7	H17	125.706	C8	C9	C10	108.000
C8	C9	H19	125.706	C9	Fe1	C10	40.774
C9	Fe1	C11	68.618	C9	C8	H18	125.706
C9	C10	C11	108.000	C9	C10	H20	125.706
C10	Fe1	C11	40.774	C10	C9	H19	125.706
C10	C11	H21	125.706	C11	C7	H17	125.706
C11	C10	H20	125.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PM6 Charges (e)

Number	Element	Mulliken
1	Fe	0.689
2	C	-0.269
3	C	-0.269
4	C	-0.269
5	C	-0.269
6	C	-0.269
7	C	-0.269
8	C	-0.269
9	C	-0.269
10	C	-0.269
11	C	-0.269
12	H	0.200
13	H	0.200
14	H	0.200
15	H	0.200
16	H	0.200
17	H	0.200
18	H	0.200
19	H	0.200
20	H	0.200
21	H	0.200

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

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

	x	y	z
x	13.352	0.000	0.000
y	0.000	13.415	0.000
z	0.000	0.000	13.046

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PM6

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: PM6

States and conformations

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