CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-1650.381996
Energy at 298.15K	-1650.393613
HF Energy	-1649.646086
Nuclear repulsion energy	928.183831

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3265	3132	0.00
2	A₁'	1124	1078	0.00
3	A₁'	846	812	0.00
4	A₁'	327	313	0.00
5	A₁"	1286	1234	0.00
6	A₁"	52	50	0.00
7	A₂'	1287	1235	0.00
8	A₂"	3265	3132	5.21
9	A₂"	1130	1084	37.09
10	A₂"	845	811	22.28
11	A₂"	509	488	60.24
12	E₁'	3254	3122	19.60
12	E₁'	3254	3122	19.60
13	E₁'	1442	1384	1.48
13	E₁'	1442	1384	1.48
14	E₁'	1021	979	14.30
14	E₁'	1021	979	14.30
15	E₁'	871	836	4.41
15	E₁'	871	836	4.40
16	E₁'	531	510	38.13
16	E₁'	531	510	38.15
17	E₁'	170	163	1.63
17	E₁'	169	162	1.63
18	E₁"	3254	3122	0.00
18	E₁"	3254	3122	0.00
19	E₁"	1443	1385	0.00
19	E₁"	1443	1385	0.00
20	E₁"	1013	972	0.00
20	E₁"	1013	972	0.00
21	E₁"	830	797	0.00
21	E₁"	830	797	0.00
22	E₁"	400	384	0.00
22	E₁"	400	384	0.00
23	E₂'	3241	3109	0.00
23	E₂'	3241	3109	0.00
24	E₂'	1402	1345	0.00
24	E₂'	1402	1345	0.00
25	E₂'	1079	1035	0.00
25	E₂'	1079	1035	0.00
26	E₂'	904	867	0.00
26	E₂'	904	867	0.00
27	E₂'	853	819	0.00
27	E₂'	853	818	0.00
28	E₂'	597	573	0.00
28	E₂'	597	573	0.00
29	E₂"	3240	3108	0.00
29	E₂"	3240	3108	0.00
30	E₂"	1399	1342	0.00
30	E₂"	1399	1342	0.00
31	E₂"	1073	1029	0.00
31	E₂"	1073	1029	0.00
32	E₂"	905	868	0.00
32	E₂"	904	868	0.00
33	E₂"	830	796	0.00
33	E₂"	830	796	0.00
34	E₂"	595	571	0.00
34	E₂"	595	571	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37312.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35798.0 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 B2PLYP/cc-pVTZ

A	B	C
0.07322	0.03729	0.03729

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

Geometric Data calculated at B2PLYP/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	1.357	1.890
C3	1.290	0.419	1.890
C4	0.797	-1.097	1.890
C5	-0.797	-1.097	1.890
C6	-1.290	0.419	1.890
C7	0.000	1.357	-1.890
C8	1.290	0.419	-1.890
C9	0.797	-1.097	-1.890
C10	-0.797	-1.097	-1.890
C11	-1.290	0.419	-1.890
H12	0.000	2.410	1.741
H13	2.292	0.745	1.741
H14	1.417	-1.950	1.741
H15	-1.417	-1.950	1.741
H16	-2.292	0.745	1.741
H17	0.000	2.410	-1.741
H18	2.292	0.745	-1.741
H19	1.417	-1.950	-1.741
H20	-1.417	-1.950	-1.741
H21	-2.292	0.745	-1.741

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		2.3264	2.3264	2.3264	2.3264	2.3264	2.3264	2.3264	2.3264	2.3264	2.3264	2.9735	2.9735	2.9735	2.9735	2.9735	2.9735	2.9735	2.9735	2.9735	2.9735
C2	2.3264		1.5947	2.5803	2.5803	1.5947	3.7800	4.1026	4.5767	4.5767	4.1026	1.0642	2.3771	3.6002	3.6002	2.3771	3.7811	4.3377	5.1114	5.1114	4.3377
C3	2.3264	1.5947		1.5947	2.5803	2.5803	4.1026	3.7800	4.1026	4.5767	4.5767	2.3772	1.0642	2.3771	3.6002	3.6002	4.3377	3.7811	4.3377	5.1114	5.1114
C4	2.3264	2.5803	1.5947		1.5947	2.5803	4.5767	4.1026	3.7800	4.1026	4.5767	3.6002	2.3772	1.0642	2.3771	3.6002	5.1114	4.3377	3.7811	4.3377	5.1114
C5	2.3264	2.5803	2.5803	1.5947		1.5947	4.5767	4.5767	4.1026	3.7800	4.1026	3.6002	3.6002	2.3771	1.0642	2.3772	5.1114	5.1114	4.3377	3.7811	4.3377
C6	2.3264	1.5947	2.5803	2.5803	1.5947		4.1026	4.5767	4.5767	4.1026	3.7800	2.3772	3.6002	3.6002	2.3771	1.0642	4.3377	5.1114	5.1114	4.3377	3.7811
C7	2.3264	3.7800	4.1026	4.5767	4.5767	4.1026		1.5947	2.5803	2.5803	1.5947	3.7811	4.3377	5.1114	5.1114	4.3377	1.0642	2.3771	3.6002	3.6002	2.3771
C8	2.3264	4.1026	3.7800	4.1026	4.5767	4.5767	1.5947		1.5947	2.5803	2.5803	4.3377	3.7811	4.3377	5.1114	5.1114	2.3772	1.0642	2.3771	3.6002	3.6002
C9	2.3264	4.5767	4.1026	3.7800	4.1026	4.5767	2.5803	1.5947		1.5947	2.5803	5.1114	4.3377	3.7811	4.3377	5.1114	3.6002	2.3772	1.0642	2.3771	3.6002
C10	2.3264	4.5767	4.5767	4.1026	3.7800	4.1026	2.5803	2.5803	1.5947		1.5947	5.1114	5.1114	4.3377	3.7811	4.3377	3.6002	3.6002	2.3771	1.0642	2.3772
C11	2.3264	4.1026	4.5767	4.5767	4.1026	3.7800	1.5947	2.5803	2.5803	1.5947		4.3377	5.1114	5.1114	4.3377	3.7811	2.3772	3.6002	3.6002	2.3771	1.0642
H12	2.9735	1.0642	2.3772	3.6002	3.6002	2.3772	3.7811	4.3377	5.1114	5.1114	4.3377		2.8334	4.5846	4.5846	2.8334	3.4826	4.4896	5.7573	5.7573	4.4896
H13	2.9735	2.3771	1.0642	2.3772	3.6002	3.6002	4.3377	3.7811	4.3377	5.1114	5.1114	2.8334		2.8334	4.5846	4.5846	4.4896	3.4826	4.4896	5.7573	5.7573
H14	2.9735	3.6002	2.3771	1.0642	2.3771	3.6002	5.1114	4.3377	3.7811	4.3377	5.1114	4.5846	2.8334		2.8334	4.5846	5.7573	4.4896	3.4826	4.4896	5.7573
H15	2.9735	3.6002	3.6002	2.3771	1.0642	2.3771	5.1114	5.1114	4.3377	3.7811	4.3377	4.5846	4.5846	2.8334		2.8334	5.7573	5.7573	4.4896	3.4826	4.4896
H16	2.9735	2.3771	3.6002	3.6002	2.3772	1.0642	4.3377	5.1114	5.1114	4.3377	3.7811	2.8334	4.5846	4.5846	2.8334		4.4896	5.7573	5.7573	4.4896	3.4826
H17	2.9735	3.7811	4.3377	5.1114	5.1114	4.3377	1.0642	2.3772	3.6002	3.6002	2.3772	3.4826	4.4896	5.7573	5.7573	4.4896		2.8334	4.5846	4.5846	2.8334
H18	2.9735	4.3377	3.7811	4.3377	5.1114	5.1114	2.3771	1.0642	2.3772	3.6002	3.6002	4.4896	3.4826	4.4896	5.7573	5.7573	2.8334		2.8334	4.5846	4.5846
H19	2.9735	5.1114	4.3377	3.7811	4.3377	5.1114	3.6002	2.3771	1.0642	2.3771	3.6002	5.7573	4.4896	3.4826	4.4896	5.7573	4.5846	2.8334		2.8334	4.5846
H20	2.9735	5.1114	5.1114	4.3377	3.7811	4.3377	3.6002	3.6002	2.3771	1.0642	2.3771	5.7573	5.7573	4.4896	3.4826	4.4896	4.5846	4.5846	2.8334		2.8334
H21	2.9735	4.3377	5.1114	5.1114	4.3377	3.7811	2.3771	3.6002	3.6002	2.3772	1.0642	4.4896	5.7573	5.7573	4.4896	3.4826	2.8334	4.5846	4.5846	2.8334

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.957	Fe1	C2	C6	69.957
Fe1	C2	H12	117.636	Fe1	C3	C2	69.957
Fe1	C3	C4	69.957	Fe1	C3	H13	117.636
Fe1	C4	C3	69.957	Fe1	C4	C5	69.957
Fe1	C4	H14	117.636	Fe1	C5	C4	69.957
Fe1	C5	C6	69.957	Fe1	C5	H15	117.636
Fe1	C6	C2	69.957	Fe1	C6	C5	69.957
Fe1	C6	H16	117.636	Fe1	C7	C8	69.957
Fe1	C7	C11	69.957	Fe1	C7	H17	117.636
Fe1	C8	C7	69.957	Fe1	C8	C9	69.957
Fe1	C8	H18	117.636	Fe1	C9	C8	69.957
Fe1	C9	C10	69.957	Fe1	C9	H19	117.636
Fe1	C10	C9	69.957	Fe1	C10	C11	69.957
Fe1	C10	H20	117.636	Fe1	C11	C7	69.957
Fe1	C11	C10	69.957	Fe1	C11	H21	117.636
C2	Fe1	C3	40.087	C2	Fe1	C4	67.360
C2	Fe1	C5	67.360	C2	Fe1	C6	40.087
C2	Fe1	C7	108.664	C2	Fe1	C8	123.707
C2	Fe1	C9	159.239	C2	Fe1	C10	159.239
C2	Fe1	C11	123.707	C2	C3	C4	108.000
C2	C3	H13	125.593	C2	C6	C5	108.000
C2	C6	H16	125.593	C3	Fe1	C4	40.087
C3	Fe1	C5	67.360	C3	Fe1	C6	67.360
C3	Fe1	C7	123.707	C3	Fe1	C8	108.664
C3	Fe1	C9	123.707	C3	Fe1	C10	159.239
C3	Fe1	C11	159.239	C3	C2	C5	72.000
C3	C2	H12	125.593	C3	C4	C5	108.000
C3	C4	H14	125.593	C4	Fe1	C5	40.087
C4	Fe1	C6	67.360	C4	Fe1	C7	159.239
C4	Fe1	C8	123.707	C4	Fe1	C9	108.664
C4	Fe1	C10	123.707	C4	Fe1	C11	159.239
C4	C3	H13	125.593	C4	C5	C6	108.000
C4	C5	H15	125.593	C5	Fe1	C6	40.087
C5	Fe1	C7	159.239	C5	Fe1	C8	159.239
C5	Fe1	C9	123.707	C5	Fe1	C10	108.664
C5	Fe1	C11	123.707	C5	C4	H14	125.593
C5	C6	H16	125.593	C6	Fe1	C7	123.707
C6	Fe1	C8	159.239	C6	Fe1	C9	159.239
C6	Fe1	C10	123.707	C6	Fe1	C11	108.664
C6	C2	H12	125.593	C6	C5	H15	125.593
C7	Fe1	C8	40.087	C7	Fe1	C9	67.360
C7	Fe1	C10	67.360	C7	Fe1	C11	40.087
C7	C8	C9	108.000	C7	C8	H18	125.593
C7	C11	C10	108.000	C7	C11	H21	125.593
C8	Fe1	C9	40.087	C8	Fe1	C10	67.360
C8	Fe1	C11	67.360	C8	C7	C11	108.000
C8	C7	H17	125.593	C8	C9	C10	108.000
C8	C9	H19	125.593	C9	Fe1	C10	40.087
C9	Fe1	C11	67.360	C9	C8	H18	125.593
C9	C10	C11	108.000	C9	C10	H20	125.593
C10	Fe1	C11	40.087	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 B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Fe	0.932
2	C	-0.228
3	C	-0.228
4	C	-0.228
5	C	-0.228
6	C	-0.228
7	C	-0.228
8	C	-0.228
9	C	-0.228
10	C	-0.228
11	C	-0.228
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.135
17	H	0.135
18	H	0.135
19	H	0.135
20	H	0.135
21	H	0.135

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	16.131	0.000	0.000
y	0.000	16.131	0.000
z	0.000	0.000	22.266

<r²> (average value of r²) Å²

<r²>	367.528
(<r²>)^1/2	19.171

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

using model chemistry: B2PLYP/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: B2PLYP/cc-pVTZ

States and conformations

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