CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-1651.220775
Energy at 298.15K
HF Energy	-1651.220775
Nuclear repulsion energy	917.868801

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3194	3150	0.00
2	A₁'	1106	1090	0.00
3	A₁'	809	798	0.00
4	A₁'	299	295	0.00
5	A₁"	1251	1234	0.00
6	A₁"	43i	43i	0.00
7	A₂'	1253	1236	0.00
8	A₂"	3194	3149	8.04
9	A₂"	1107	1092	27.79
10	A₂"	802	791	51.90
11	A₂"	456	449	24.70
12	E₁'	3183	3139	41.64
12	E₁'	3183	3139	41.65
13	E₁'	1413	1393	1.47
13	E₁'	1413	1393	1.47
14	E₁'	1000	986	14.29
14	E₁'	1000	986	14.29
15	E₁'	830	819	4.54
15	E₁'	830	819	4.53
16	E₁'	485	478	24.52
16	E₁'	485	478	24.53
17	E₁'	165	163	1.16
17	E₁'	165	163	1.16
18	E₁"	3182	3138	0.00
18	E₁"	3182	3138	0.00
19	E₁"	1412	1392	0.00
19	E₁"	1412	1392	0.00
20	E₁"	991	977	0.00
20	E₁"	991	977	0.00
21	E₁"	789	778	0.00
21	E₁"	789	778	0.00
22	E₁"	367	362	0.00
22	E₁"	367	362	0.00
23	E₂'	3169	3125	0.00
23	E₂'	3169	3125	0.00
24	E₂'	1366	1347	0.00
24	E₂'	1366	1347	0.00
25	E₂'	1056	1041	0.00
25	E₂'	1056	1041	0.00
26	E₂'	872	860	0.00
26	E₂'	872	860	0.00
27	E₂'	833	822	0.00
27	E₂'	833	822	0.00
28	E₂'	582	574	0.00
28	E₂'	582	574	0.00
29	E₂"	3168	3123	0.00
29	E₂"	3168	3123	0.00
30	E₂"	1346	1327	0.00
30	E₂"	1346	1327	0.00
31	E₂"	1045	1031	0.00
31	E₂"	1045	1031	0.00
32	E₂"	862	850	0.00
32	E₂"	862	850	0.00
33	E₂"	810	798	0.00
33	E₂"	810	798	0.00
34	E₂"	581	573	0.00
34	E₂"	581	573	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36220.1 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35713.0 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 B97D3/cc-pVTZ

A	B	C
0.07302	0.03599	0.03599

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

Geometric Data calculated at B97D3/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	1.217	1.649
C3	1.157	0.376	1.649
C4	0.715	-0.984	1.649
C5	-0.715	-0.984	1.649
C6	-1.157	0.376	1.649
C7	0.000	1.217	-1.649
C8	1.157	0.376	-1.649
C9	0.715	-0.984	-1.649
C10	-0.715	-0.984	-1.649
C11	-1.157	0.376	-1.649
H12	0.000	2.298	1.628
H13	2.186	0.710	1.628
H14	1.351	-1.859	1.628
H15	-1.351	-1.859	1.628
H16	-2.186	0.710	1.628
H17	0.000	2.298	-1.628
H18	2.186	0.710	-1.628
H19	1.351	-1.859	-1.628
H20	-1.351	-1.859	-1.628
H21	-2.186	0.710	-1.628

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		2.0492	2.0492	2.0492	2.0492	2.0492	2.0492	2.0492	2.0492	2.0492	2.0492	2.8162	2.8162	2.8162	2.8162	2.8162	2.8162	2.8162	2.8162	2.8162	2.8162
C2	2.0492		1.4303	2.3142	2.3142	1.4303	3.2979	3.5946	4.0288	4.0288	3.5946	1.0816	2.2436	3.3594	3.3594	2.2436	3.4506	3.9713	4.6928	4.6928	3.9713
C3	2.0492	1.4303		1.4303	2.3142	2.3142	3.5946	3.2979	3.5946	4.0288	4.0288	2.2436	1.0816	2.2436	3.3594	3.3594	3.9713	3.4506	3.9713	4.6928	4.6928
C4	2.0492	2.3142	1.4303		1.4303	2.3142	4.0288	3.5946	3.2979	3.5946	4.0288	3.3594	2.2436	1.0816	2.2436	3.3594	4.6928	3.9713	3.4506	3.9713	4.6928
C5	2.0492	2.3142	2.3142	1.4303		1.4303	4.0288	4.0288	3.5946	3.2979	3.5946	3.3594	3.3594	2.2436	1.0816	2.2436	4.6928	4.6928	3.9713	3.4506	3.9713
C6	2.0492	1.4303	2.3142	2.3142	1.4303		3.5946	4.0288	4.0288	3.5946	3.2979	2.2436	3.3594	3.3594	2.2436	1.0816	3.9713	4.6928	4.6928	3.9713	3.4506
C7	2.0492	3.2979	3.5946	4.0288	4.0288	3.5946		1.4303	2.3142	2.3142	1.4303	3.4506	3.9713	4.6928	4.6928	3.9713	1.0816	2.2436	3.3594	3.3594	2.2436
C8	2.0492	3.5946	3.2979	3.5946	4.0288	4.0288	1.4303		1.4303	2.3142	2.3142	3.9713	3.4506	3.9713	4.6928	4.6928	2.2436	1.0816	2.2436	3.3594	3.3594
C9	2.0492	4.0288	3.5946	3.2979	3.5946	4.0288	2.3142	1.4303		1.4303	2.3142	4.6928	3.9713	3.4506	3.9713	4.6928	3.3594	2.2436	1.0816	2.2436	3.3594
C10	2.0492	4.0288	4.0288	3.5946	3.2979	3.5946	2.3142	2.3142	1.4303		1.4303	4.6928	4.6928	3.9713	3.4506	3.9713	3.3594	3.3594	2.2436	1.0816	2.2436
C11	2.0492	3.5946	4.0288	4.0288	3.5946	3.2979	1.4303	2.3142	2.3142	1.4303		3.9713	4.6928	4.6928	3.9713	3.4506	2.2436	3.3594	3.3594	2.2436	1.0816
H12	2.8162	1.0816	2.2436	3.3594	3.3594	2.2436	3.4506	3.9713	4.6928	4.6928	3.9713		2.7016	4.3712	4.3712	2.7016	3.2557	4.2306	5.4505	5.4505	4.2306
H13	2.8162	2.2436	1.0816	2.2436	3.3594	3.3594	3.9713	3.4506	3.9713	4.6928	4.6928	2.7016		2.7016	4.3712	4.3712	4.2306	3.2557	4.2306	5.4505	5.4505
H14	2.8162	3.3594	2.2436	1.0816	2.2436	3.3594	4.6928	3.9713	3.4506	3.9713	4.6928	4.3712	2.7016		2.7016	4.3712	5.4505	4.2306	3.2557	4.2306	5.4505
H15	2.8162	3.3594	3.3594	2.2436	1.0816	2.2436	4.6928	4.6928	3.9713	3.4506	3.9713	4.3712	4.3712	2.7016		2.7016	5.4505	5.4505	4.2306	3.2557	4.2306
H16	2.8162	2.2436	3.3594	3.3594	2.2436	1.0816	3.9713	4.6928	4.6928	3.9713	3.4506	2.7016	4.3712	4.3712	2.7016		4.2306	5.4505	5.4505	4.2306	3.2557
H17	2.8162	3.4506	3.9713	4.6928	4.6928	3.9713	1.0816	2.2436	3.3594	3.3594	2.2436	3.2557	4.2306	5.4505	5.4505	4.2306		2.7016	4.3712	4.3712	2.7016
H18	2.8162	3.9713	3.4506	3.9713	4.6928	4.6928	2.2436	1.0816	2.2436	3.3594	3.3594	4.2306	3.2557	4.2306	5.4505	5.4505	2.7016		2.7016	4.3712	4.3712
H19	2.8162	4.6928	3.9713	3.4506	3.9713	4.6928	3.3594	2.2436	1.0816	2.2436	3.3594	5.4505	4.2306	3.2557	4.2306	5.4505	4.3712	2.7016		2.7016	4.3712
H20	2.8162	4.6928	4.6928	3.9713	3.4506	3.9713	3.3594	3.3594	2.2436	1.0816	2.2436	5.4505	5.4505	4.2306	3.2557	4.2306	4.3712	4.3712	2.7016		2.7016
H21	2.8162	3.9713	4.6928	4.6928	3.9713	3.4506	2.2436	3.3594	3.3594	2.2436	1.0816	4.2306	5.4505	5.4505	4.2306	3.2557	2.7016	4.3712	4.3712	2.7016

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.973	Fe1	C2	C6	69.973
Fe1	C2	H12	117.623	Fe1	C3	C2	69.973
Fe1	C3	C4	69.973	Fe1	C3	H13	117.623
Fe1	C4	C3	69.973	Fe1	C4	C5	69.973
Fe1	C4	H14	117.623	Fe1	C5	C4	69.973
Fe1	C5	C6	69.973	Fe1	C5	H15	117.623
Fe1	C6	C2	69.973	Fe1	C6	C5	69.973
Fe1	C6	H16	117.623	Fe1	C7	C8	69.973
Fe1	C7	C11	69.973	Fe1	C7	H17	117.623
Fe1	C8	C7	69.973	Fe1	C8	C9	69.973
Fe1	C8	H18	117.623	Fe1	C9	C8	69.973
Fe1	C9	C10	69.973	Fe1	C9	H19	117.623
Fe1	C10	C9	69.973	Fe1	C10	C11	69.973
Fe1	C10	H20	117.623	Fe1	C11	C7	69.973
Fe1	C11	C10	69.973	Fe1	C11	H21	117.623
C2	Fe1	C3	40.055	C2	Fe1	C4	67.301
C2	Fe1	C5	67.301	C2	Fe1	C6	40.055
C2	Fe1	C7	108.727	C2	Fe1	C8	123.754
C2	Fe1	C9	159.255	C2	Fe1	C10	159.255
C2	Fe1	C11	123.754	C2	C3	C4	108.000
C2	C3	H13	125.595	C2	C6	C5	108.000
C2	C6	H16	125.595	C3	Fe1	C4	40.055
C3	Fe1	C5	67.301	C3	Fe1	C6	67.301
C3	Fe1	C7	123.754	C3	Fe1	C8	108.727
C3	Fe1	C9	123.754	C3	Fe1	C10	159.255
C3	Fe1	C11	159.255	C3	C2	C5	72.000
C3	C2	H12	125.595	C3	C4	C5	108.000
C3	C4	H14	125.595	C4	Fe1	C5	40.055
C4	Fe1	C6	67.301	C4	Fe1	C7	159.255
C4	Fe1	C8	123.754	C4	Fe1	C9	108.727
C4	Fe1	C10	123.754	C4	Fe1	C11	159.255
C4	C3	H13	125.594	C4	C5	C6	108.000
C4	C5	H15	125.595	C5	Fe1	C6	40.055
C5	Fe1	C7	159.255	C5	Fe1	C8	159.255
C5	Fe1	C9	123.754	C5	Fe1	C10	108.727
C5	Fe1	C11	123.754	C5	C4	H14	125.595
C5	C6	H16	125.594	C6	Fe1	C7	123.754
C6	Fe1	C8	159.255	C6	Fe1	C9	159.255
C6	Fe1	C10	123.754	C6	Fe1	C11	108.727
C6	C2	H12	125.595	C6	C5	H15	125.595
C7	Fe1	C8	40.055	C7	Fe1	C9	67.301
C7	Fe1	C10	67.301	C7	Fe1	C11	40.055
C7	C8	C9	108.000	C7	C8	H18	125.595
C7	C11	C10	108.000	C7	C11	H21	125.595
C8	Fe1	C9	40.055	C8	Fe1	C10	67.301
C8	Fe1	C11	67.301	C8	C7	C11	108.000
C8	C7	H17	125.595	C8	C9	C10	108.000
C8	C9	H19	125.595	C9	Fe1	C10	40.055
C9	Fe1	C11	67.301	C9	C8	H18	125.594
C9	C10	C11	108.000	C9	C10	H20	125.595
C10	Fe1	C11	40.055	C10	C9	H19	125.595
C10	C11	H21	125.594	C11	C7	H17	125.595
C11	C10	H20	125.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Fe	0.714
2	C	-0.156
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	C	-0.156
8	C	-0.156
9	C	-0.156
10	C	-0.156
11	C	-0.156
12	H	0.084
13	H	0.084
14	H	0.084
15	H	0.084
16	H	0.084
17	H	0.084
18	H	0.084
19	H	0.084
20	H	0.084
21	H	0.084

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	-67.573	0.000	0.000
y	0.000	-67.573	0.000
z	0.000	0.000	-80.019

Traceless
	x	y	z
x	6.223	0.000	0.000
y	0.000	6.223	0.000
z	0.000	0.000	-12.445

Polar
3z²-r²	-24.891
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	16.686	0.000	0.000
y	0.000	16.684	0.000
z	0.000	0.000	22.075

<r²> (average value of r²) Å²

<r²>	376.060
(<r²>)^1/2	19.392

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

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