CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-1650.881541
Energy at 298.15K
HF Energy	-1650.881541
Nuclear repulsion energy	918.729608

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3276	3132	0.00
2	A₁'	1154	1103	0.00
3	A₁'	839	802	0.00
4	A₁'	295	282	0.00
5	A₁"	1275	1219	0.00
6	A₁"	66i	63i	0.00
7	A₂'	1276	1220	0.00
8	A₂"	3276	3132	1.65
9	A₂"	1153	1102	23.18
10	A₂"	832	795	95.59
11	A₂"	469	449	12.19
12	E₁'	3265	3121	15.46
12	E₁'	3265	3121	15.42
13	E₁'	1464	1399	1.14
13	E₁'	1464	1399	1.13
14	E₁'	1026	980	20.98
14	E₁'	1025	980	20.95
15	E₁'	863	825	5.05
15	E₁'	863	825	5.05
16	E₁'	494	472	25.36
16	E₁'	493	472	25.43
17	E₁'	168	161	0.84
17	E₁'	168	161	0.86
18	E₁"	3264	3120	0.00
18	E₁"	3264	3120	0.00
19	E₁"	1463	1399	0.00
19	E₁"	1463	1399	0.00
20	E₁"	1018	974	0.00
20	E₁"	1018	974	0.00
21	E₁"	826	790	0.00
21	E₁"	826	790	0.00
22	E₁"	377	360	0.00
22	E₁"	377	360	0.00
23	E₂'	3250	3107	0.00
23	E₂'	3250	3107	0.00
24	E₂'	1416	1353	0.00
24	E₂'	1416	1353	0.00
25	E₂'	1070	1023	0.00
25	E₂'	1070	1023	0.00
26	E₂'	927	886	0.00
26	E₂'	927	886	0.00
27	E₂'	857	819	0.00
27	E₂'	857	819	0.00
28	E₂'	626	599	0.00
28	E₂'	626	599	0.00
29	E₂"	3249	3106	0.00
29	E₂"	3249	3106	0.00
30	E₂"	1397	1335	0.00
30	E₂"	1397	1335	0.00
31	E₂"	1062	1015	0.00
31	E₂"	1062	1015	0.00
32	E₂"	919	878	0.00
32	E₂"	919	878	0.00
33	E₂"	843	806	0.00
33	E₂"	843	806	0.00
34	E₂"	622	595	0.00
34	E₂"	622	595	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37352.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 35708.6 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 wB97X-D/cc-pVTZ

A	B	C
0.07413	0.03574	0.03574

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.356	1.893
C3	1.290	0.419	1.893
C4	0.797	-1.097	1.893
C5	-0.797	-1.097	1.893
C6	-1.290	0.419	1.893
C7	0.000	1.356	-1.893
C8	1.290	0.419	-1.893
C9	0.797	-1.097	-1.893
C10	-0.797	-1.097	-1.893
C11	-1.290	0.419	-1.893
H12	0.000	2.410	1.744
H13	2.292	0.745	1.744
H14	1.416	-1.950	1.744
H15	-1.416	-1.950	1.744
H16	-2.292	0.745	1.744
H17	0.000	2.410	-1.744
H18	2.292	0.745	-1.744
H19	1.416	-1.950	-1.744
H20	-1.416	-1.950	-1.744
H21	-2.292	0.745	-1.744

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		2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745
C2	2.3281		1.5940	2.5792	2.5792	1.5940	3.7851	4.1070	4.5803	4.5803	4.1070	1.0642	2.3766	3.5992	3.5992	2.3766	3.7860	4.3416	5.1142	5.1142	4.3416
C3	2.3281	1.5940		1.5940	2.5792	2.5792	4.1070	3.7851	4.1070	4.5803	4.5803	2.3766	1.0642	2.3766	3.5992	3.5992	4.3416	3.7860	4.3416	5.1142	5.1142
C4	2.3281	2.5792	1.5940		1.5940	2.5792	4.5803	4.1070	3.7851	4.1070	4.5803	3.5992	2.3766	1.0642	2.3766	3.5992	5.1142	4.3416	3.7860	4.3416	5.1142
C5	2.3281	2.5792	2.5792	1.5940		1.5940	4.5803	4.5803	4.1070	3.7851	4.1070	3.5992	3.5992	2.3766	1.0642	2.3766	5.1142	5.1142	4.3416	3.7860	4.3416
C6	2.3281	1.5940	2.5792	2.5792	1.5940		4.1070	4.5803	4.5803	4.1070	3.7851	2.3766	3.5992	3.5992	2.3766	1.0642	4.3416	5.1142	5.1142	4.3416	3.7860
C7	2.3281	3.7851	4.1070	4.5803	4.5803	4.1070		1.5940	2.5792	2.5792	1.5940	3.7860	4.3416	5.1142	5.1142	4.3416	1.0642	2.3766	3.5992	3.5992	2.3766
C8	2.3281	4.1070	3.7851	4.1070	4.5803	4.5803	1.5940		1.5940	2.5792	2.5792	4.3416	3.7860	4.3416	5.1142	5.1142	2.3766	1.0642	2.3766	3.5992	3.5992
C9	2.3281	4.5803	4.1070	3.7851	4.1070	4.5803	2.5792	1.5940		1.5940	2.5792	5.1142	4.3416	3.7860	4.3416	5.1142	3.5992	2.3766	1.0642	2.3766	3.5992
C10	2.3281	4.5803	4.5803	4.1070	3.7851	4.1070	2.5792	2.5792	1.5940		1.5940	5.1142	5.1142	4.3416	3.7860	4.3416	3.5992	3.5992	2.3766	1.0642	2.3766
C11	2.3281	4.1070	4.5803	4.5803	4.1070	3.7851	1.5940	2.5792	2.5792	1.5940		4.3416	5.1142	5.1142	4.3416	3.7860	2.3766	3.5992	3.5992	2.3766	1.0642
H12	2.9745	1.0642	2.3766	3.5992	3.5992	2.3766	3.7860	4.3416	5.1142	5.1142	4.3416		2.8328	4.5836	4.5836	2.8328	3.4877	4.4932	5.7596	5.7596	4.4932
H13	2.9745	2.3766	1.0642	2.3766	3.5992	3.5992	4.3416	3.7860	4.3416	5.1142	5.1142	2.8328		2.8328	4.5836	4.5836	4.4932	3.4877	4.4932	5.7596	5.7596
H14	2.9745	3.5992	2.3766	1.0642	2.3766	3.5992	5.1142	4.3416	3.7860	4.3416	5.1142	4.5836	2.8328		2.8328	4.5836	5.7596	4.4932	3.4877	4.4932	5.7596
H15	2.9745	3.5992	3.5992	2.3766	1.0642	2.3766	5.1142	5.1142	4.3416	3.7860	4.3416	4.5836	4.5836	2.8328		2.8328	5.7596	5.7596	4.4932	3.4877	4.4932
H16	2.9745	2.3766	3.5992	3.5992	2.3766	1.0642	4.3416	5.1142	5.1142	4.3416	3.7860	2.8328	4.5836	4.5836	2.8328		4.4932	5.7596	5.7596	4.4932	3.4877
H17	2.9745	3.7860	4.3416	5.1142	5.1142	4.3416	1.0642	2.3766	3.5992	3.5992	2.3766	3.4877	4.4932	5.7596	5.7596	4.4932		2.8328	4.5836	4.5836	2.8328
H18	2.9745	4.3416	3.7860	4.3416	5.1142	5.1142	2.3766	1.0642	2.3766	3.5992	3.5992	4.4932	3.4877	4.4932	5.7596	5.7596	2.8328		2.8328	4.5836	4.5836
H19	2.9745	5.1142	4.3416	3.7860	4.3416	5.1142	3.5992	2.3766	1.0642	2.3766	3.5992	5.7596	4.4932	3.4877	4.4932	5.7596	4.5836	2.8328		2.8328	4.5836
H20	2.9745	5.1142	5.1142	4.3416	3.7860	4.3416	3.5992	3.5992	2.3766	1.0642	2.3766	5.7596	5.7596	4.4932	3.4877	4.4932	4.5836	4.5836	2.8328		2.8328
H21	2.9745	4.3416	5.1142	5.1142	4.3416	3.7860	2.3766	3.5992	3.5992	2.3766	1.0642	4.4932	5.7596	5.7596	4.4932	3.4877	2.8328	4.5836	4.5836	2.8328

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.981	Fe1	C2	C6	69.981
Fe1	C2	H12	117.589	Fe1	C3	C2	69.981
Fe1	C3	C4	69.981	Fe1	C3	H13	117.589
Fe1	C4	C3	69.981	Fe1	C4	C5	69.981
Fe1	C4	H14	117.589	Fe1	C5	C4	69.981
Fe1	C5	C6	69.981	Fe1	C5	H15	117.589
Fe1	C6	C2	69.981	Fe1	C6	C5	69.981
Fe1	C6	H16	117.589	Fe1	C7	C8	69.981
Fe1	C7	C11	69.981	Fe1	C7	H17	117.589
Fe1	C8	C7	69.981	Fe1	C8	C9	69.981
Fe1	C8	H18	117.589	Fe1	C9	C8	69.981
Fe1	C9	C10	69.981	Fe1	C9	H19	117.589
Fe1	C10	C9	69.981	Fe1	C10	C11	69.981
Fe1	C10	H20	117.589	Fe1	C11	C7	69.981
Fe1	C11	C10	69.981	Fe1	C11	H21	117.589
C2	Fe1	C3	40.038	C2	Fe1	C4	67.271
C2	Fe1	C5	67.271	C2	Fe1	C6	40.038
C2	Fe1	C7	108.759	C2	Fe1	C8	123.778
C2	Fe1	C9	159.263	C2	Fe1	C10	159.263
C2	Fe1	C11	123.778	C2	C3	C4	108.000
C2	C3	H13	125.593	C2	C6	C5	108.000
C2	C6	H16	125.593	C3	Fe1	C4	40.038
C3	Fe1	C5	67.271	C3	Fe1	C6	67.271
C3	Fe1	C7	123.778	C3	Fe1	C8	108.759
C3	Fe1	C9	123.778	C3	Fe1	C10	159.263
C3	Fe1	C11	159.263	C3	C2	C5	72.000
C3	C2	H12	125.593	C3	C4	C5	108.000
C3	C4	H14	125.593	C4	Fe1	C5	40.038
C4	Fe1	C6	67.271	C4	Fe1	C7	159.263
C4	Fe1	C8	123.778	C4	Fe1	C9	108.759
C4	Fe1	C10	123.778	C4	Fe1	C11	159.263
C4	C3	H13	125.593	C4	C5	C6	108.000
C4	C5	H15	125.593	C5	Fe1	C6	40.038
C5	Fe1	C7	159.263	C5	Fe1	C8	159.263
C5	Fe1	C9	123.778	C5	Fe1	C10	108.759
C5	Fe1	C11	123.778	C5	C4	H14	125.593
C5	C6	H16	125.593	C6	Fe1	C7	123.778
C6	Fe1	C8	159.263	C6	Fe1	C9	159.263
C6	Fe1	C10	123.778	C6	Fe1	C11	108.759
C6	C2	H12	125.593	C6	C5	H15	125.593
C7	Fe1	C8	40.038	C7	Fe1	C9	67.271
C7	Fe1	C10	67.271	C7	Fe1	C11	40.038
C7	C8	C9	108.000	C7	C8	H18	125.593
C7	C11	C10	108.000	C7	C11	H21	125.593
C8	Fe1	C9	40.038	C8	Fe1	C10	67.271
C8	Fe1	C11	67.271	C8	C7	C11	108.000
C8	C7	H17	125.593	C8	C9	C10	108.000
C8	C9	H19	125.593	C9	Fe1	C10	40.038
C9	Fe1	C11	67.271	C9	C8	H18	125.593
C9	C10	C11	108.000	C9	C10	H20	125.593
C10	Fe1	C11	40.038	C10	C9	H19	125.593
C10	C11	H21	125.593	C11	C7	H17	125.593
C11	C10	H20	125.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Fe	0.599
2	C	-0.173
3	C	-0.173
4	C	-0.173
5	C	-0.173
6	C	-0.173
7	C	-0.173
8	C	-0.173
9	C	-0.173
10	C	-0.173
11	C	-0.173
12	H	0.113
13	H	0.113
14	H	0.113
15	H	0.113
16	H	0.113
17	H	0.113
18	H	0.113
19	H	0.113
20	H	0.113
21	H	0.113

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	-66.855	0.000	0.000
y	0.000	-66.855	0.000
z	0.000	0.000	-80.503

Traceless
	x	y	z
x	6.824	0.000	0.000
y	0.000	6.824	0.000
z	0.000	0.000	-13.648

Polar
3z²-r²	-27.296
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	16.054	0.000	0.000
y	0.000	16.051	0.000
z	0.000	0.000	19.836

<r²> (average value of r²) Å²

<r²>	376.496
(<r²>)^1/2	19.404

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

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