CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-1646.937500
Energy at 298.15K	-1646.948928
HF Energy	-1646.937500
Nuclear repulsion energy	872.608925

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3397	3079	0.00
2	A₁'	1214	1101	0.00
3	A₁'	905	820	0.00
4	A₁'	235	213	0.00
5	A₁"	1406	1274	0.00
6	A₁"	19	17	0.00
7	A₂'	1406	1274	0.00
8	A₂"	3397	3079	1.50
9	A₂"	1212	1098	0.00
10	A₂"	897	813	377.57
11	A₂"	402	364	24.72
12	E₁'	3384	3067	18.67
12	E₁'	3384	3067	18.67
13	E₁'	1594	1445	0.55
13	E₁'	1594	1445	0.55
14	E₁'	1107	1004	29.20
14	E₁'	1107	1004	29.20
15	E₁'	917	831	1.40
15	E₁'	917	831	1.40
16	E₁'	400	362	5.30
16	E₁'	400	362	5.30
17	E₁'	142	129	0.05
17	E₁'	142	129	0.05
18	E₁"	3383	3066	0.00
18	E₁"	3383	3066	0.00
19	E₁"	1591	1442	0.00
19	E₁"	1591	1442	0.00
20	E₁"	1102	999	0.00
20	E₁"	1102	999	0.00
21	E₁"	893	810	0.00
21	E₁"	893	810	0.00
22	E₁"	302	273	0.00
22	E₁"	302	273	0.00
23	E₂'	3366	3051	0.00
23	E₂'	3366	3051	0.00
24	E₂'	1494	1354	0.00
24	E₂'	1494	1354	0.00
25	E₂'	1152	1044	0.00
25	E₂'	1152	1044	0.00
26	E₂'	1027	931	0.00
26	E₂'	1027	931	0.00
27	E₂'	931	844	0.00
27	E₂'	931	844	0.00
28	E₂'	684	620	0.00
28	E₂'	684	620	0.00
29	E₂"	3367	3051	0.00
29	E₂"	3367	3051	0.00
30	E₂"	1566	1419	0.00
30	E₂"	1566	1419	0.00
31	E₂"	1166	1057	0.00
31	E₂"	1166	1057	0.00
32	E₂"	1048	950	0.00
32	E₂"	1048	950	0.00
33	E₂"	930	843	0.00
33	E₂"	930	843	0.00
34	E₂"	694	629	0.00
34	E₂"	694	629	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39484.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35788.8 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 HF/Def2TZVPP

A	B	C
0.07536	0.02965	0.02965

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.354	1.904
C3	1.288	0.418	1.904
C4	0.796	-1.095	1.904
C5	-0.796	-1.095	1.904
C6	-1.288	0.418	1.904
C7	0.000	1.354	-1.904
C8	1.288	0.418	-1.904
C9	0.796	-1.095	-1.904
C10	-0.796	-1.095	-1.904
C11	-1.288	0.418	-1.904
H12	0.000	2.406	1.757
H13	2.288	0.743	1.757
H14	1.414	-1.946	1.757
H15	-1.414	-1.946	1.757
H16	-2.288	0.743	1.757
H17	0.000	2.406	-1.757
H18	2.288	0.743	-1.757
H19	1.414	-1.946	-1.757
H20	-1.414	-1.946	-1.757
H21	-2.288	0.743	-1.757

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		2.3360	2.3360	2.3360	2.3360	2.3360	2.3360	2.3360	2.3360	2.3360	2.3360	2.9788	2.9788	2.9788	2.9788	2.9788	2.9788	2.9788	2.9788	2.9788	2.9788
C2	2.3360		1.5918	2.5756	2.5756	1.5918	3.8070	4.1264	4.5964	4.5964	4.1264	1.0620	2.3727	3.5936	3.5936	2.3727	3.8082	4.3594	5.1272	5.1272	4.3594
C3	2.3360	1.5918		1.5918	2.5756	2.5756	4.1264	3.8070	4.1264	4.5964	4.5964	2.3727	1.0620	2.3727	3.5936	3.5936	4.3594	3.8082	4.3594	5.1272	5.1272
C4	2.3360	2.5756	1.5918		1.5918	2.5756	4.5964	4.1264	3.8070	4.1264	4.5964	3.5936	2.3727	1.0620	2.3727	3.5936	5.1272	4.3594	3.8082	4.3594	5.1272
C5	2.3360	2.5756	2.5756	1.5918		1.5918	4.5964	4.5964	4.1264	3.8070	4.1264	3.5936	3.5936	2.3727	1.0620	2.3727	5.1272	5.1272	4.3594	3.8082	4.3594
C6	2.3360	1.5918	2.5756	2.5756	1.5918		4.1264	4.5964	4.5964	4.1264	3.8070	2.3727	3.5936	3.5936	2.3727	1.0620	4.3594	5.1272	5.1272	4.3594	3.8082
C7	2.3360	3.8070	4.1264	4.5964	4.5964	4.1264		1.5918	2.5756	2.5756	1.5918	3.8082	4.3594	5.1272	5.1272	4.3594	1.0620	2.3727	3.5936	3.5936	2.3727
C8	2.3360	4.1264	3.8070	4.1264	4.5964	4.5964	1.5918		1.5918	2.5756	2.5756	4.3594	3.8082	4.3594	5.1272	5.1272	2.3727	1.0620	2.3727	3.5936	3.5936
C9	2.3360	4.5964	4.1264	3.8070	4.1264	4.5964	2.5756	1.5918		1.5918	2.5756	5.1272	4.3594	3.8082	4.3594	5.1272	3.5936	2.3727	1.0620	2.3727	3.5936
C10	2.3360	4.5964	4.5964	4.1264	3.8070	4.1264	2.5756	2.5756	1.5918		1.5918	5.1272	5.1272	4.3594	3.8082	4.3594	3.5936	3.5936	2.3727	1.0620	2.3727
C11	2.3360	4.1264	4.5964	4.5964	4.1264	3.8070	1.5918	2.5756	2.5756	1.5918		4.3594	5.1272	5.1272	4.3594	3.8082	2.3727	3.5936	3.5936	2.3727	1.0620
H12	2.9788	1.0620	2.3727	3.5936	3.5936	2.3727	3.8082	4.3594	5.1272	5.1272	4.3594		2.8282	4.5761	4.5761	2.8282	3.5130	4.5100	5.7691	5.7691	4.5100
H13	2.9788	2.3727	1.0620	2.3727	3.5936	3.5936	4.3594	3.8082	4.3594	5.1272	5.1272	2.8282		2.8282	4.5761	4.5761	4.5100	3.5130	4.5100	5.7691	5.7691
H14	2.9788	3.5936	2.3727	1.0620	2.3727	3.5936	5.1272	4.3594	3.8082	4.3594	5.1272	4.5761	2.8282		2.8282	4.5761	5.7691	4.5100	3.5130	4.5100	5.7691
H15	2.9788	3.5936	3.5936	2.3727	1.0620	2.3727	5.1272	5.1272	4.3594	3.8082	4.3594	4.5761	4.5761	2.8282		2.8282	5.7691	5.7691	4.5100	3.5130	4.5100
H16	2.9788	2.3727	3.5936	3.5936	2.3727	1.0620	4.3594	5.1272	5.1272	4.3594	3.8082	2.8282	4.5761	4.5761	2.8282		4.5100	5.7691	5.7691	4.5100	3.5130
H17	2.9788	3.8082	4.3594	5.1272	5.1272	4.3594	1.0620	2.3727	3.5936	3.5936	2.3727	3.5130	4.5100	5.7691	5.7691	4.5100		2.8282	4.5761	4.5761	2.8282
H18	2.9788	4.3594	3.8082	4.3594	5.1272	5.1272	2.3727	1.0620	2.3727	3.5936	3.5936	4.5100	3.5130	4.5100	5.7691	5.7691	2.8282		2.8282	4.5761	4.5761
H19	2.9788	5.1272	4.3594	3.8082	4.3594	5.1272	3.5936	2.3727	1.0620	2.3727	3.5936	5.7691	4.5100	3.5130	4.5100	5.7691	4.5761	2.8282		2.8282	4.5761
H20	2.9788	5.1272	5.1272	4.3594	3.8082	4.3594	3.5936	3.5936	2.3727	1.0620	2.3727	5.7691	5.7691	4.5100	3.5130	4.5100	4.5761	4.5761	2.8282		2.8282
H21	2.9788	4.3594	5.1272	5.1272	4.3594	3.8082	2.3727	3.5936	3.5936	2.3727	1.0620	4.5100	5.7691	5.7691	4.5100	3.5130	2.8282	4.5761	4.5761	2.8282

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	70.080	Fe1	C2	C6	70.080
Fe1	C2	H12	117.470	Fe1	C3	C2	70.080
Fe1	C3	C4	70.080	Fe1	C3	H13	117.470
Fe1	C4	C3	70.080	Fe1	C4	C5	70.080
Fe1	C4	H14	117.470	Fe1	C5	C4	70.080
Fe1	C5	C6	70.080	Fe1	C5	H15	117.470
Fe1	C6	C2	70.080	Fe1	C6	C5	70.080
Fe1	C6	H16	117.470	Fe1	C7	C8	70.080
Fe1	C7	C11	70.080	Fe1	C7	H17	117.470
Fe1	C8	C7	70.080	Fe1	C8	C9	70.080
Fe1	C8	H18	117.470	Fe1	C9	C8	70.080
Fe1	C9	C10	70.080	Fe1	C9	H19	117.470
Fe1	C10	C9	70.080	Fe1	C10	C11	70.080
Fe1	C10	H20	117.470	Fe1	C11	C7	70.080
Fe1	C11	C10	70.080	Fe1	C11	H21	117.470
C2	Fe1	C3	39.841	C2	Fe1	C4	66.910
C2	Fe1	C5	66.910	C2	Fe1	C6	39.841
C2	Fe1	C7	109.148	C2	Fe1	C8	124.068
C2	Fe1	C9	159.363	C2	Fe1	C10	159.363
C2	Fe1	C11	124.068	C2	C3	C4	108.000
C2	C3	H13	125.600	C2	C6	C5	108.000
C2	C6	H16	125.600	C3	Fe1	C4	39.841
C3	Fe1	C5	66.910	C3	Fe1	C6	66.910
C3	Fe1	C7	124.068	C3	Fe1	C8	109.148
C3	Fe1	C9	124.068	C3	Fe1	C10	159.363
C3	Fe1	C11	159.363	C3	C2	C5	72.000
C3	C2	H12	125.600	C3	C4	C5	108.000
C3	C4	H14	125.600	C4	Fe1	C5	39.841
C4	Fe1	C6	66.910	C4	Fe1	C7	159.363
C4	Fe1	C8	124.068	C4	Fe1	C9	109.148
C4	Fe1	C10	124.068	C4	Fe1	C11	159.363
C4	C3	H13	125.600	C4	C5	C6	108.000
C4	C5	H15	125.600	C5	Fe1	C6	39.841
C5	Fe1	C7	159.363	C5	Fe1	C8	159.363
C5	Fe1	C9	124.068	C5	Fe1	C10	109.148
C5	Fe1	C11	124.068	C5	C4	H14	125.600
C5	C6	H16	125.600	C6	Fe1	C7	124.068
C6	Fe1	C8	159.363	C6	Fe1	C9	159.363
C6	Fe1	C10	124.068	C6	Fe1	C11	109.148
C6	C2	H12	125.600	C6	C5	H15	125.600
C7	Fe1	C8	39.841	C7	Fe1	C9	66.910
C7	Fe1	C10	66.910	C7	Fe1	C11	39.841
C7	C8	C9	108.000	C7	C8	H18	125.600
C7	C11	C10	108.000	C7	C11	H21	125.600
C8	Fe1	C9	39.841	C8	Fe1	C10	66.910
C8	Fe1	C11	66.910	C8	C7	C11	108.000
C8	C7	H17	125.600	C8	C9	C10	108.000
C8	C9	H19	125.600	C9	Fe1	C10	39.841
C9	Fe1	C11	66.910	C9	C8	H18	125.600
C9	C10	C11	108.000	C9	C10	H20	125.600
C10	Fe1	C11	39.841	C10	C9	H19	125.600
C10	C11	H21	125.600	C11	C7	H17	125.600
C11	C10	H20	125.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	Fe	0.635
2	C	-0.155
3	C	-0.155
4	C	-0.155
5	C	-0.155
6	C	-0.155
7	C	-0.155
8	C	-0.155
9	C	-0.155
10	C	-0.155
11	C	-0.155
12	H	0.091
13	H	0.091
14	H	0.091
15	H	0.091
16	H	0.091
17	H	0.091
18	H	0.091
19	H	0.091
20	H	0.091
21	H	0.091

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	-68.546	0.000	0.000
y	0.000	-68.546	0.000
z	0.000	0.000	-85.290

Traceless
	x	y	z
x	8.372	0.000	0.000
y	0.000	8.372	0.000
z	0.000	0.000	-16.744

Polar
3z²-r²	-33.488
x²-y²	0.000
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	16.282	0.000	0.000
y	0.000	16.282	0.000
z	0.000	0.000	16.704

<r²> (average value of r²) Å²

<r²>	429.256
(<r²>)^1/2	20.719

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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