CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-1650.756701
Energy at 298.15K
HF Energy	-1650.756701
Nuclear repulsion energy	921.864261

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3272	3129	0.00
2	A₁'	1156	1106	0.00
3	A₁'	845	808	0.00
4	A₁'	312	298	0.00
5	A₁"	1270	1215	0.00
6	A₁"	79i	76i	0.00
7	A₂'	1272	1216	0.00
8	A₂"	3271	3129	2.27
9	A₂"	1155	1105	27.53
10	A₂"	836	799	95.76
11	A₂"	489	467	17.21
12	E₁'	3259	3118	16.96
12	E₁'	3259	3118	16.96
13	E₁'	1463	1400	1.62
13	E₁'	1463	1400	1.62
14	E₁'	1029	985	23.50
14	E₁'	1029	985	23.52
15	E₁'	868	831	5.25
15	E₁'	868	831	5.26
16	E₁'	518	495	23.77
16	E₁'	518	495	23.83
17	E₁'	175	168	0.32
17	E₁'	175	167	0.33
18	E₁"	3259	3117	0.00
18	E₁"	3259	3117	0.00
19	E₁"	1462	1399	0.00
19	E₁"	1462	1399	0.00
20	E₁"	1021	976	0.00
20	E₁"	1021	976	0.00
21	E₁"	824	788	0.00
21	E₁"	824	788	0.00
22	E₁"	389	372	0.00
22	E₁"	389	372	0.00
23	E₂'	3245	3104	0.00
23	E₂'	3245	3104	0.00
24	E₂'	1422	1360	0.00
24	E₂'	1422	1360	0.00
25	E₂'	1074	1027	0.00
25	E₂'	1074	1027	0.00
26	E₂'	924	884	0.00
26	E₂'	924	884	0.00
27	E₂'	861	824	0.00
27	E₂'	861	824	0.00
28	E₂'	618	591	0.00
28	E₂'	618	591	0.00
29	E₂"	3244	3102	0.00
29	E₂"	3244	3102	0.00
30	E₂"	1402	1341	0.00
30	E₂"	1402	1341	0.00
31	E₂"	1065	1018	0.00
31	E₂"	1065	1018	0.00
32	E₂"	914	874	0.00
32	E₂"	914	874	0.00
33	E₂"	845	809	0.00
33	E₂"	845	809	0.00
34	E₂"	611	584	0.00
34	E₂"	611	584	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37389.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 35763.3 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/6-311G**

A	B	C
0.07383	0.03626	0.03626

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

Geometric Data calculated at wB97X-D/6-311G**

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	1.892
C3	1.290	0.419	1.892
C4	0.797	-1.097	1.892
C5	-0.797	-1.097	1.892
C6	-1.290	0.419	1.892
C7	0.000	1.356	-1.892
C8	1.290	0.419	-1.892
C9	0.797	-1.097	-1.892
C10	-0.797	-1.097	-1.892
C11	-1.290	0.419	-1.892
H12	0.000	2.411	1.743
H13	2.293	0.745	1.743
H14	1.417	-1.950	1.743
H15	-1.417	-1.950	1.743
H16	-2.293	0.745	1.743
H17	0.000	2.411	-1.743
H18	2.293	0.745	-1.743
H19	1.417	-1.950	-1.743
H20	-1.417	-1.950	-1.743
H21	-2.293	0.745	-1.743

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		2.3275	2.3275	2.3275	2.3275	2.3275	2.3275	2.3275	2.3275	2.3275	2.3275	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745	2.9745
C2	2.3275		1.5943	2.5797	2.5797	1.5943	3.7831	4.1054	4.5789	4.5789	4.1054	1.0649	2.3774	3.6004	3.6004	2.3774	3.7840	4.3402	5.1135	5.1135	4.3402
C3	2.3275	1.5943		1.5943	2.5797	2.5797	4.1054	3.7831	4.1054	4.5789	4.5789	2.3774	1.0649	2.3774	3.6004	3.6004	4.3402	3.7840	4.3402	5.1135	5.1135
C4	2.3275	2.5797	1.5943		1.5943	2.5797	4.5789	4.1054	3.7831	4.1054	4.5789	3.6004	2.3774	1.0649	2.3774	3.6004	5.1135	4.3402	3.7840	4.3402	5.1135
C5	2.3275	2.5797	2.5797	1.5943		1.5943	4.5789	4.5789	4.1054	3.7831	4.1054	3.6004	3.6004	2.3774	1.0649	2.3774	5.1135	5.1135	4.3402	3.7840	4.3402
C6	2.3275	1.5943	2.5797	2.5797	1.5943		4.1054	4.5789	4.5789	4.1054	3.7831	2.3774	3.6004	3.6004	2.3774	1.0649	4.3402	5.1135	5.1135	4.3402	3.7840
C7	2.3275	3.7831	4.1054	4.5789	4.5789	4.1054		1.5943	2.5797	2.5797	1.5943	3.7840	4.3402	5.1135	5.1135	4.3402	1.0649	2.3774	3.6004	3.6004	2.3774
C8	2.3275	4.1054	3.7831	4.1054	4.5789	4.5789	1.5943		1.5943	2.5797	2.5797	4.3402	3.7840	4.3402	5.1135	5.1135	2.3774	1.0649	2.3774	3.6004	3.6004
C9	2.3275	4.5789	4.1054	3.7831	4.1054	4.5789	2.5797	1.5943		1.5943	2.5797	5.1135	4.3402	3.7840	4.3402	5.1135	3.6004	2.3774	1.0649	2.3774	3.6004
C10	2.3275	4.5789	4.5789	4.1054	3.7831	4.1054	2.5797	2.5797	1.5943		1.5943	5.1135	5.1135	4.3402	3.7840	4.3402	3.6004	3.6004	2.3774	1.0649	2.3774
C11	2.3275	4.1054	4.5789	4.5789	4.1054	3.7831	1.5943	2.5797	2.5797	1.5943		4.3402	5.1135	5.1135	4.3402	3.7840	2.3774	3.6004	3.6004	2.3774	1.0649
H12	2.9745	1.0649	2.3774	3.6004	3.6004	2.3774	3.7840	4.3402	5.1135	5.1135	4.3402		2.8339	4.5853	4.5853	2.8339	3.4852	4.4919	5.7595	5.7595	4.4919
H13	2.9745	2.3774	1.0649	2.3774	3.6004	3.6004	4.3402	3.7840	4.3402	5.1135	5.1135	2.8339		2.8339	4.5853	4.5853	4.4919	3.4852	4.4919	5.7595	5.7595
H14	2.9745	3.6004	2.3774	1.0649	2.3774	3.6004	5.1135	4.3402	3.7840	4.3402	5.1135	4.5853	2.8339		2.8339	4.5853	5.7595	4.4919	3.4852	4.4919	5.7595
H15	2.9745	3.6004	3.6004	2.3774	1.0649	2.3774	5.1135	5.1135	4.3402	3.7840	4.3402	4.5853	4.5853	2.8339		2.8339	5.7595	5.7595	4.4919	3.4852	4.4919
H16	2.9745	2.3774	3.6004	3.6004	2.3774	1.0649	4.3402	5.1135	5.1135	4.3402	3.7840	2.8339	4.5853	4.5853	2.8339		4.4919	5.7595	5.7595	4.4919	3.4852
H17	2.9745	3.7840	4.3402	5.1135	5.1135	4.3402	1.0649	2.3774	3.6004	3.6004	2.3774	3.4852	4.4919	5.7595	5.7595	4.4919		2.8339	4.5853	4.5853	2.8339
H18	2.9745	4.3402	3.7840	4.3402	5.1135	5.1135	2.3774	1.0649	2.3774	3.6004	3.6004	4.4919	3.4852	4.4919	5.7595	5.7595	2.8339		2.8339	4.5853	4.5853
H19	2.9745	5.1135	4.3402	3.7840	4.3402	5.1135	3.6004	2.3774	1.0649	2.3774	3.6004	5.7595	4.4919	3.4852	4.4919	5.7595	4.5853	2.8339		2.8339	4.5853
H20	2.9745	5.1135	5.1135	4.3402	3.7840	4.3402	3.6004	3.6004	2.3774	1.0649	2.3774	5.7595	5.7595	4.4919	3.4852	4.4919	4.5853	4.5853	2.8339		2.8339
H21	2.9745	4.3402	5.1135	5.1135	4.3402	3.7840	2.3774	3.6004	3.6004	2.3774	1.0649	4.4919	5.7595	5.7595	4.4919	3.4852	2.8339	4.5853	4.5853	2.8339

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.971	Fe1	C2	C6	69.971
Fe1	C2	H12	117.597	Fe1	C3	C2	69.971
Fe1	C3	C4	69.971	Fe1	C3	H13	117.597
Fe1	C4	C3	69.971	Fe1	C4	C5	69.971
Fe1	C4	H14	117.597	Fe1	C5	C4	69.971
Fe1	C5	C6	69.971	Fe1	C5	H15	117.597
Fe1	C6	C2	69.971	Fe1	C6	C5	69.971
Fe1	C6	H16	117.597	Fe1	C7	C8	69.971
Fe1	C7	C11	69.971	Fe1	C7	H17	117.597
Fe1	C8	C7	69.971	Fe1	C8	C9	69.971
Fe1	C8	H18	117.597	Fe1	C9	C8	69.971
Fe1	C9	C10	69.971	Fe1	C9	H19	117.597
Fe1	C10	C9	69.971	Fe1	C10	C11	69.971
Fe1	C10	H20	117.597	Fe1	C11	C7	69.971
Fe1	C11	C10	69.971	Fe1	C11	H21	117.597
C2	Fe1	C3	40.058	C2	Fe1	C4	67.306
C2	Fe1	C5	67.306	C2	Fe1	C6	40.058
C2	Fe1	C7	108.721	C2	Fe1	C8	123.749
C2	Fe1	C9	159.254	C2	Fe1	C10	159.254
C2	Fe1	C11	123.749	C2	C3	C4	108.000
C2	C3	H13	125.592	C2	C6	C5	108.000
C2	C6	H16	125.592	C3	Fe1	C4	40.058
C3	Fe1	C5	67.306	C3	Fe1	C6	67.306
C3	Fe1	C7	123.749	C3	Fe1	C8	108.721
C3	Fe1	C9	123.749	C3	Fe1	C10	159.254
C3	Fe1	C11	159.254	C3	C2	C5	72.000
C3	C2	H12	125.592	C3	C4	C5	108.000
C3	C4	H14	125.592	C4	Fe1	C5	40.058
C4	Fe1	C6	67.306	C4	Fe1	C7	159.254
C4	Fe1	C8	123.749	C4	Fe1	C9	108.721
C4	Fe1	C10	123.749	C4	Fe1	C11	159.254
C4	C3	H13	125.592	C4	C5	C6	108.000
C4	C5	H15	125.592	C5	Fe1	C6	40.058
C5	Fe1	C7	159.254	C5	Fe1	C8	159.254
C5	Fe1	C9	123.749	C5	Fe1	C10	108.721
C5	Fe1	C11	123.749	C5	C4	H14	125.592
C5	C6	H16	125.592	C6	Fe1	C7	123.749
C6	Fe1	C8	159.254	C6	Fe1	C9	159.254
C6	Fe1	C10	123.749	C6	Fe1	C11	108.721
C6	C2	H12	125.592	C6	C5	H15	125.592
C7	Fe1	C8	40.058	C7	Fe1	C9	67.306
C7	Fe1	C10	67.306	C7	Fe1	C11	40.058
C7	C8	C9	108.000	C7	C8	H18	125.592
C7	C11	C10	108.000	C7	C11	H21	125.592
C8	Fe1	C9	40.058	C8	Fe1	C10	67.306
C8	Fe1	C11	67.306	C8	C7	C11	108.000
C8	C7	H17	125.592	C8	C9	C10	108.000
C8	C9	H19	125.592	C9	Fe1	C10	40.058
C9	Fe1	C11	67.306	C9	C8	H18	125.592
C9	C10	C11	108.000	C9	C10	H20	125.592
C10	Fe1	C11	40.058	C10	C9	H19	125.592
C10	C11	H21	125.592	C11	C7	H17	125.592
C11	C10	H20	125.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	Fe	0.930
2	C	-0.205
3	C	-0.205
4	C	-0.205
5	C	-0.205
6	C	-0.205
7	C	-0.205
8	C	-0.205
9	C	-0.205
10	C	-0.205
11	C	-0.205
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112
18	H	0.112
19	H	0.112
20	H	0.112
21	H	0.112

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	-66.781	0.000	0.000
y	0.000	-66.781	0.000
z	0.000	0.000	-82.092

Traceless
	x	y	z
x	7.656	0.000	0.000
y	0.000	7.656	0.000
z	0.000	0.000	-15.312

Polar
3z²-r²	-30.623
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	15.528	0.000	0.000
y	0.000	15.526	0.000
z	0.000	0.000	18.122

<r²> (average value of r²) Å²

<r²>	373.487
(<r²>)^1/2	19.326

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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