CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-1650.000069
Energy at 298.15K
HF Energy	-1650.000069
Nuclear repulsion energy	926.569150

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3295	3131	0.00
2	A₁'	1160	1103	0.00
3	A₁'	858	816	0.00
4	A₁'	327	311	0.00
5	A₁"	1290	1226	0.00
6	A₁"	26i	25i	0.00
7	A₂'	1293	1228	0.00
8	A₂"	3295	3131	1.89
9	A₂"	1161	1104	23.54
10	A₂"	848	806	62.98
11	A₂"	510	485	32.95
12	E₁'	3284	3121	13.99
12	E₁'	3284	3121	13.99
13	E₁'	1480	1406	1.94
13	E₁'	1480	1406	1.95
14	E₁'	1046	994	20.43
14	E₁'	1046	994	20.43
15	E₁'	874	831	4.00
15	E₁'	874	831	4.00
16	E₁'	545	518	22.47
16	E₁'	545	518	22.47
17	E₁'	179	170	0.40
17	E₁'	179	170	0.40
18	E₁"	3283	3120	0.00
18	E₁"	3283	3120	0.00
19	E₁"	1479	1405	0.00
19	E₁"	1479	1405	0.00
20	E₁"	1038	986	0.00
20	E₁"	1038	986	0.00
21	E₁"	827	786	0.00
21	E₁"	827	786	0.00
22	E₁"	403	383	0.00
22	E₁"	403	383	0.00
23	E₂'	3269	3107	0.00
23	E₂'	3269	3107	0.00
24	E₂'	1443	1371	0.00
24	E₂'	1443	1371	0.00
25	E₂'	1091	1037	0.00
25	E₂'	1091	1037	0.00
26	E₂'	914	868	0.00
26	E₂'	914	868	0.00
27	E₂'	863	821	0.00
27	E₂'	863	821	0.00
28	E₂'	613	583	0.00
28	E₂'	613	583	0.00
29	E₂"	3268	3106	0.00
29	E₂"	3268	3106	0.00
30	E₂"	1425	1354	0.00
30	E₂"	1425	1354	0.00
31	E₂"	1083	1029	0.00
31	E₂"	1083	1029	0.00
32	E₂"	906	861	0.00
32	E₂"	906	861	0.00
33	E₂"	846	804	0.00
33	E₂"	846	804	0.00
34	E₂"	614	583	0.00
34	E₂"	614	583	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37779.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35901.4 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 PBE1PBE/6-31G*

A	B	C
0.07356	0.03697	0.03697

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.211	1.621
C3	1.152	0.374	1.621
C4	0.712	-0.980	1.621
C5	-0.712	-0.980	1.621
C6	-1.152	0.374	1.621
C7	0.000	1.211	-1.621
C8	1.152	0.374	-1.621
C9	0.712	-0.980	-1.621
C10	-0.712	-0.980	-1.621
C11	-1.152	0.374	-1.621
H12	0.000	2.294	1.605
H13	2.182	0.709	1.605
H14	1.348	-1.856	1.605
H15	-1.348	-1.856	1.605
H16	-2.182	0.709	1.605
H17	0.000	2.294	-1.605
H18	2.182	0.709	-1.605
H19	1.348	-1.856	-1.605
H20	-1.348	-1.856	-1.605
H21	-2.182	0.709	-1.605

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		2.0238	2.0238	2.0238	2.0238	2.0238	2.0238	2.0238	2.0238	2.0238	2.0238	2.7999	2.7999	2.7999	2.7999	2.7999	2.7999	2.7999	2.7999	2.7999	2.7999
C2	2.0238		1.4242	2.3044	2.3044	1.4242	3.2423	3.5413	3.9778	3.9778	3.5413	1.0825	2.2388	3.3506	3.3506	2.2388	3.4033	3.9272	4.6516	4.6516	3.9272
C3	2.0238	1.4242		1.4242	2.3044	2.3044	3.5413	3.2423	3.5413	3.9778	3.9778	2.2388	1.0825	2.2388	3.3506	3.3506	3.9272	3.4033	3.9272	4.6516	4.6516
C4	2.0238	2.3044	1.4242		1.4242	2.3044	3.9778	3.5413	3.2423	3.5413	3.9778	3.3506	2.2388	1.0825	2.2388	3.3506	4.6516	3.9272	3.4033	3.9272	4.6516
C5	2.0238	2.3044	2.3044	1.4242		1.4242	3.9778	3.9778	3.5413	3.2423	3.5413	3.3506	3.3506	2.2388	1.0825	2.2388	4.6516	4.6516	3.9272	3.4033	3.9272
C6	2.0238	1.4242	2.3044	2.3044	1.4242		3.5413	3.9778	3.9778	3.5413	3.2423	2.2388	3.3506	3.3506	2.2388	1.0825	3.9272	4.6516	4.6516	3.9272	3.4033
C7	2.0238	3.2423	3.5413	3.9778	3.9778	3.5413		1.4242	2.3044	2.3044	1.4242	3.4033	3.9272	4.6516	4.6516	3.9272	1.0825	2.2388	3.3506	3.3506	2.2388
C8	2.0238	3.5413	3.2423	3.5413	3.9778	3.9778	1.4242		1.4242	2.3044	2.3044	3.9272	3.4033	3.9272	4.6516	4.6516	2.2388	1.0825	2.2388	3.3506	3.3506
C9	2.0238	3.9778	3.5413	3.2423	3.5413	3.9778	2.3044	1.4242		1.4242	2.3044	4.6516	3.9272	3.4033	3.9272	4.6516	3.3506	2.2388	1.0825	2.2388	3.3506
C10	2.0238	3.9778	3.9778	3.5413	3.2423	3.5413	2.3044	2.3044	1.4242		1.4242	4.6516	4.6516	3.9272	3.4033	3.9272	3.3506	3.3506	2.2388	1.0825	2.2388
C11	2.0238	3.5413	3.9778	3.9778	3.5413	3.2423	1.4242	2.3044	2.3044	1.4242		3.9272	4.6516	4.6516	3.9272	3.4033	2.2388	3.3506	3.3506	2.2388	1.0825
H12	2.7999	1.0825	2.2388	3.3506	3.3506	2.2388	3.4033	3.9272	4.6516	4.6516	3.9272		2.6967	4.3633	4.3633	2.6967	3.2109	4.1931	5.4174	5.4174	4.1931
H13	2.7999	2.2388	1.0825	2.2388	3.3506	3.3506	3.9272	3.4033	3.9272	4.6516	4.6516	2.6967		2.6967	4.3633	4.3633	4.1931	3.2109	4.1931	5.4174	5.4174
H14	2.7999	3.3506	2.2388	1.0825	2.2388	3.3506	4.6516	3.9272	3.4033	3.9272	4.6516	4.3633	2.6967		2.6967	4.3633	5.4174	4.1931	3.2109	4.1931	5.4174
H15	2.7999	3.3506	3.3506	2.2388	1.0825	2.2388	4.6516	4.6516	3.9272	3.4033	3.9272	4.3633	4.3633	2.6967		2.6967	5.4174	5.4174	4.1931	3.2109	4.1931
H16	2.7999	2.2388	3.3506	3.3506	2.2388	1.0825	3.9272	4.6516	4.6516	3.9272	3.4033	2.6967	4.3633	4.3633	2.6967		4.1931	5.4174	5.4174	4.1931	3.2109
H17	2.7999	3.4033	3.9272	4.6516	4.6516	3.9272	1.0825	2.2388	3.3506	3.3506	2.2388	3.2109	4.1931	5.4174	5.4174	4.1931		2.6967	4.3633	4.3633	2.6967
H18	2.7999	3.9272	3.4033	3.9272	4.6516	4.6516	2.2388	1.0825	2.2388	3.3506	3.3506	4.1931	3.2109	4.1931	5.4174	5.4174	2.6967		2.6967	4.3633	4.3633
H19	2.7999	4.6516	3.9272	3.4033	3.9272	4.6516	3.3506	2.2388	1.0825	2.2388	3.3506	5.4174	4.1931	3.2109	4.1931	5.4174	4.3633	2.6967		2.6967	4.3633
H20	2.7999	4.6516	4.6516	3.9272	3.4033	3.9272	3.3506	3.3506	2.2388	1.0825	2.2388	5.4174	5.4174	4.1931	3.2109	4.1931	4.3633	4.3633	2.6967		2.6967
H21	2.7999	3.9272	4.6516	4.6516	3.9272	3.4033	2.2388	3.3506	3.3506	2.2388	1.0825	4.1931	5.4174	5.4174	4.1931	3.2109	2.6967	4.3633	4.3633	2.6967

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.399	Fe1	C2	C6	69.399
Fe1	C2	H12	125.939	Fe1	C3	C2	69.399
Fe1	C3	C4	69.399	Fe1	C3	H13	125.939
Fe1	C4	C3	69.399	Fe1	C4	C5	69.399
Fe1	C4	H14	125.939	Fe1	C5	C4	69.399
Fe1	C5	C6	69.399	Fe1	C5	H15	125.939
Fe1	C6	C2	69.399	Fe1	C6	C5	69.399
Fe1	C6	H16	125.939	Fe1	C7	C8	69.399
Fe1	C7	C11	69.399	Fe1	C7	H17	125.939
Fe1	C8	C7	69.399	Fe1	C8	C9	69.399
Fe1	C8	H18	125.939	Fe1	C9	C8	69.399
Fe1	C9	C10	69.399	Fe1	C9	H19	125.939
Fe1	C10	C9	69.399	Fe1	C10	C11	69.399
Fe1	C10	H20	125.939	Fe1	C11	C7	69.399
Fe1	C11	C10	69.399	Fe1	C11	H21	125.939
C2	Fe1	C3	41.202	C2	Fe1	C4	69.405
C2	Fe1	C5	69.405	C2	Fe1	C6	41.202
C2	Fe1	C7	106.459	C2	Fe1	C8	122.068
C2	Fe1	C9	158.680	C2	Fe1	C10	158.680
C2	Fe1	C11	122.068	C2	C3	C4	108.000
C2	C3	H13	125.996	C2	C6	C5	108.000
C2	C6	H16	125.996	C3	Fe1	C4	41.202
C3	Fe1	C5	69.405	C3	Fe1	C6	69.405
C3	Fe1	C7	122.068	C3	Fe1	C8	106.459
C3	Fe1	C9	122.068	C3	Fe1	C10	158.680
C3	Fe1	C11	158.680	C3	C2	C5	72.000
C3	C2	H12	125.996	C3	C4	C5	108.000
C3	C4	H14	125.996	C4	Fe1	C5	41.202
C4	Fe1	C6	69.405	C4	Fe1	C7	158.680
C4	Fe1	C8	122.068	C4	Fe1	C9	106.459
C4	Fe1	C10	122.068	C4	Fe1	C11	158.680
C4	C3	H13	125.996	C4	C5	C6	108.000
C4	C5	H15	125.996	C5	Fe1	C6	41.202
C5	Fe1	C7	158.680	C5	Fe1	C8	158.680
C5	Fe1	C9	122.068	C5	Fe1	C10	106.459
C5	Fe1	C11	122.068	C5	C4	H14	125.996
C5	C6	H16	125.996	C6	Fe1	C7	122.068
C6	Fe1	C8	158.680	C6	Fe1	C9	158.680
C6	Fe1	C10	122.068	C6	Fe1	C11	106.459
C6	C2	H12	125.996	C6	C5	H15	125.996
C7	Fe1	C8	41.202	C7	Fe1	C9	69.405
C7	Fe1	C10	69.405	C7	Fe1	C11	41.202
C7	C8	C9	108.000	C7	C8	H18	125.996
C7	C11	C10	108.000	C7	C11	H21	125.996
C8	Fe1	C9	41.202	C8	Fe1	C10	69.405
C8	Fe1	C11	69.405	C8	C7	C11	108.000
C8	C7	H17	125.996	C8	C9	C10	108.000
C8	C9	H19	125.996	C9	Fe1	C10	41.202
C9	Fe1	C11	69.405	C9	C8	H18	125.996
C9	C10	C11	108.000	C9	C10	H20	125.996
C10	Fe1	C11	41.202	C10	C9	H19	125.996
C10	C11	H21	125.996	C11	C7	H17	125.996
C11	C10	H20	125.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	Fe	0.594
2	C	-0.246
3	C	-0.246
4	C	-0.246
5	C	-0.246
6	C	-0.246
7	C	-0.246
8	C	-0.246
9	C	-0.246
10	C	-0.246
11	C	-0.246
12	H	0.187
13	H	0.187
14	H	0.187
15	H	0.187
16	H	0.187
17	H	0.187
18	H	0.187
19	H	0.187
20	H	0.187
21	H	0.187

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	-66.291	0.000	0.000
y	0.000	-66.291	0.000
z	0.000	0.000	-80.691

Traceless
	x	y	z
x	7.200	0.000	0.000
y	0.000	7.200	0.000
z	0.000	0.000	-14.400

Polar
3z²-r²	-28.800
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	14.857	0.000	0.000
y	0.000	14.857	0.000
z	0.000	0.000	16.978

<r²> (average value of r²) Å²

<r²>	368.549
(<r²>)^1/2	19.198

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

using model chemistry: PBE1PBE/6-31G*

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: PBE1PBE/6-31G*

States and conformations

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