CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-1648.969139
Energy at 298.15K	-1648.981139
HF Energy	-1646.810039
Nuclear repulsion energy	961.527387

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3282	3123	0.00
2	A₁'	1126	1072	0.00
3	A₁'	881	838	0.00
4	A₁'	350	333	0.00
5	A₁"	1260	1199	0.00
6	A₁"	91	87	0.00
7	A₂'	1261	1199	0.00
8	A₂"	3281	3122	9.95
9	A₂"	1132	1077	36.19
10	A₂"	909	865	3.90
11	A₂"	600	571	177.98
12	E₁'	3271	3112	14.56
12	E₁'	3271	3112	14.56
13	E₁'	1414	1345	0.90
13	E₁'	1414	1345	0.90
14	E₁'	1017	968	7.10
14	E₁'	1017	968	7.10
15	E₁'	909	865	15.37
15	E₁'	909	865	15.37
16	E₁'	606	576	68.33
16	E₁'	606	576	68.33
17	E₁'	190	181	1.48
17	E₁'	190	181	1.48
18	E₁"	3270	3112	0.00
18	E₁"	3270	3112	0.00
19	E₁"	1418	1350	0.00
19	E₁"	1418	1350	0.00
20	E₁"	1010	961	0.00
20	E₁"	1010	961	0.00
21	E₁"	863	821	0.00
21	E₁"	863	821	0.00
22	E₁"	457	435	0.00
22	E₁"	457	435	0.00
23	E₂'	3258	3100	0.00
23	E₂'	3258	3100	0.00
24	E₂'	1421	1352	0.00
24	E₂'	1421	1352	0.00
25	E₂'	1071	1019	0.00
25	E₂'	1071	1019	0.00
26	E₂'	901	857	0.00
26	E₂'	901	857	0.00
27	E₂'	834	793	0.00
27	E₂'	834	793	0.00
28	E₂'	574	546	0.00
28	E₂'	574	546	0.00
29	E₂"	3257	3099	0.00
29	E₂"	3257	3099	0.00
30	E₂"	1488	1415	0.00
30	E₂"	1488	1415	0.00
31	E₂"	1073	1021	0.00
31	E₂"	1073	1021	0.00
32	E₂"	919	875	0.00
32	E₂"	919	875	0.00
33	E₂"	813	773	0.00
33	E₂"	813	773	0.00
34	E₂"	583	555	0.00
34	E₂"	583	555	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37702.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 35873.7 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 MP2/Def2TZVPP

A	B	C
0.07240	0.04229	0.04229

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

Geometric Data calculated at MP2/Def2TZVPP

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	-1.098	1.890
C5	-0.797	-1.098	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	-1.098	-1.890
C10	-0.797	-1.098	-1.890
C11	-1.290	0.419	-1.890
H12	0.000	2.411	1.740
H13	2.293	0.745	1.740
H14	1.417	-1.950	1.740
H15	-1.417	-1.950	1.740
H16	-2.293	0.745	1.740
H17	0.000	2.411	-1.740
H18	2.293	0.745	-1.740
H19	1.417	-1.950	-1.740
H20	-1.417	-1.950	-1.740
H21	-2.293	0.745	-1.740

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		1.5948	2.5804	2.5804	1.5948	3.7798	4.1025	4.5766	4.5766	4.1025	1.0648	2.3777	3.6010	3.6010	2.3777	3.7804	4.3372	5.1112	5.1112	4.3372
C3	2.3264	1.5948		1.5948	2.5804	2.5804	4.1025	3.7798	4.1025	4.5766	4.5766	2.3777	1.0648	2.3777	3.6010	3.6010	4.3372	3.7804	4.3372	5.1112	5.1112
C4	2.3264	2.5804	1.5948		1.5948	2.5804	4.5766	4.1025	3.7798	4.1025	4.5766	3.6010	2.3777	1.0648	2.3777	3.6010	5.1112	4.3372	3.7804	4.3372	5.1112
C5	2.3264	2.5804	2.5804	1.5948		1.5948	4.5766	4.5766	4.1025	3.7798	4.1025	3.6010	3.6010	2.3777	1.0648	2.3777	5.1112	5.1112	4.3372	3.7804	4.3372
C6	2.3264	1.5948	2.5804	2.5804	1.5948		4.1025	4.5766	4.5766	4.1025	3.7798	2.3777	3.6010	3.6010	2.3777	1.0648	4.3372	5.1112	5.1112	4.3372	3.7804
C7	2.3264	3.7798	4.1025	4.5766	4.5766	4.1025		1.5948	2.5804	2.5804	1.5948	3.7804	4.3372	5.1112	5.1112	4.3372	1.0648	2.3777	3.6010	3.6010	2.3777
C8	2.3264	4.1025	3.7798	4.1025	4.5766	4.5766	1.5948		1.5948	2.5804	2.5804	4.3372	3.7804	4.3372	5.1112	5.1112	2.3777	1.0648	2.3777	3.6010	3.6010
C9	2.3264	4.5766	4.1025	3.7798	4.1025	4.5766	2.5804	1.5948		1.5948	2.5804	5.1112	4.3372	3.7804	4.3372	5.1112	3.6010	2.3777	1.0648	2.3777	3.6010
C10	2.3264	4.5766	4.5766	4.1025	3.7798	4.1025	2.5804	2.5804	1.5948		1.5948	5.1112	5.1112	4.3372	3.7804	4.3372	3.6010	3.6010	2.3777	1.0648	2.3777
C11	2.3264	4.1025	4.5766	4.5766	4.1025	3.7798	1.5948	2.5804	2.5804	1.5948		4.3372	5.1112	5.1112	4.3372	3.7804	2.3777	3.6010	3.6010	2.3777	1.0648
H12	2.9735	1.0648	2.3777	3.6010	3.6010	2.3777	3.7804	4.3372	5.1112	5.1112	4.3372		2.8341	4.5857	4.5857	2.8341	3.4810	4.4888	5.7573	5.7573	4.4888
H13	2.9735	2.3777	1.0648	2.3777	3.6010	3.6010	4.3372	3.7804	4.3372	5.1112	5.1112	2.8341		2.8341	4.5857	4.5857	4.4888	3.4810	4.4888	5.7573	5.7573
H14	2.9735	3.6010	2.3777	1.0648	2.3777	3.6010	5.1112	4.3372	3.7804	4.3372	5.1112	4.5857	2.8341		2.8341	4.5857	5.7573	4.4888	3.4810	4.4888	5.7573
H15	2.9735	3.6010	3.6010	2.3777	1.0648	2.3777	5.1112	5.1112	4.3372	3.7804	4.3372	4.5857	4.5857	2.8341		2.8341	5.7573	5.7573	4.4888	3.4810	4.4888
H16	2.9735	2.3777	3.6010	3.6010	2.3777	1.0648	4.3372	5.1112	5.1112	4.3372	3.7804	2.8341	4.5857	4.5857	2.8341		4.4888	5.7573	5.7573	4.4888	3.4810
H17	2.9735	3.7804	4.3372	5.1112	5.1112	4.3372	1.0648	2.3777	3.6010	3.6010	2.3777	3.4810	4.4888	5.7573	5.7573	4.4888		2.8341	4.5857	4.5857	2.8341
H18	2.9735	4.3372	3.7804	4.3372	5.1112	5.1112	2.3777	1.0648	2.3777	3.6010	3.6010	4.4888	3.4810	4.4888	5.7573	5.7573	2.8341		2.8341	4.5857	4.5857
H19	2.9735	5.1112	4.3372	3.7804	4.3372	5.1112	3.6010	2.3777	1.0648	2.3777	3.6010	5.7573	4.4888	3.4810	4.4888	5.7573	4.5857	2.8341		2.8341	4.5857
H20	2.9735	5.1112	5.1112	4.3372	3.7804	4.3372	3.6010	3.6010	2.3777	1.0648	2.3777	5.7573	5.7573	4.4888	3.4810	4.4888	4.5857	4.5857	2.8341		2.8341
H21	2.9735	4.3372	5.1112	5.1112	4.3372	3.7804	2.3777	3.6010	3.6010	2.3777	1.0648	4.4888	5.7573	5.7573	4.4888	3.4810	2.8341	4.5857	4.5857	2.8341

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.955	Fe1	C2	C6	69.955
Fe1	C2	H12	117.605	Fe1	C3	C2	69.955
Fe1	C3	C4	69.955	Fe1	C3	H13	117.605
Fe1	C4	C3	69.955	Fe1	C4	C5	69.955
Fe1	C4	H14	117.605	Fe1	C5	C4	69.955
Fe1	C5	C6	69.955	Fe1	C5	H15	117.605
Fe1	C6	C2	69.955	Fe1	C6	C5	69.955
Fe1	C6	H16	117.605	Fe1	C7	C8	69.955
Fe1	C7	C11	69.955	Fe1	C7	H17	117.605
Fe1	C8	C7	69.955	Fe1	C8	C9	69.955
Fe1	C8	H18	117.605	Fe1	C9	C8	69.955
Fe1	C9	C10	69.955	Fe1	C9	H19	117.605
Fe1	C10	C9	69.955	Fe1	C10	C11	69.955
Fe1	C10	H20	117.605	Fe1	C11	C7	69.955
Fe1	C11	C10	69.955	Fe1	C11	H21	117.605
C2	Fe1	C3	40.090	C2	Fe1	C4	67.366
C2	Fe1	C5	67.366	C2	Fe1	C6	40.090
C2	Fe1	C7	108.657	C2	Fe1	C8	123.702
C2	Fe1	C9	159.237	C2	Fe1	C10	159.237
C2	Fe1	C11	123.702	C2	C3	C4	108.000
C2	C3	H13	125.589	C2	C6	C5	108.000
C2	C6	H16	125.589	C3	Fe1	C4	40.090
C3	Fe1	C5	67.366	C3	Fe1	C6	67.366
C3	Fe1	C7	123.702	C3	Fe1	C8	108.657
C3	Fe1	C9	123.702	C3	Fe1	C10	159.237
C3	Fe1	C11	159.237	C3	C2	C5	72.000
C3	C2	H12	125.589	C3	C4	C5	108.000
C3	C4	H14	125.589	C4	Fe1	C5	40.090
C4	Fe1	C6	67.366	C4	Fe1	C7	159.237
C4	Fe1	C8	123.702	C4	Fe1	C9	108.657
C4	Fe1	C10	123.702	C4	Fe1	C11	159.237
C4	C3	H13	125.589	C4	C5	C6	108.000
C4	C5	H15	125.589	C5	Fe1	C6	40.090
C5	Fe1	C7	159.237	C5	Fe1	C8	159.237
C5	Fe1	C9	123.702	C5	Fe1	C10	108.657
C5	Fe1	C11	123.702	C5	C4	H14	125.589
C5	C6	H16	125.589	C6	Fe1	C7	123.702
C6	Fe1	C8	159.237	C6	Fe1	C9	159.237
C6	Fe1	C10	123.702	C6	Fe1	C11	108.657
C6	C2	H12	125.589	C6	C5	H15	125.589
C7	Fe1	C8	40.090	C7	Fe1	C9	67.366
C7	Fe1	C10	67.366	C7	Fe1	C11	40.090
C7	C8	C9	108.000	C7	C8	H18	125.589
C7	C11	C10	108.000	C7	C11	H21	125.589
C8	Fe1	C9	40.090	C8	Fe1	C10	67.366
C8	Fe1	C11	67.366	C8	C7	C11	108.000
C8	C7	H17	125.589	C8	C9	C10	108.000
C8	C9	H19	125.589	C9	Fe1	C10	40.090
C9	Fe1	C11	67.366	C9	C8	H18	125.589
C9	C10	C11	108.000	C9	C10	H20	125.589
C10	Fe1	C11	40.090	C10	C9	H19	125.589
C10	C11	H21	125.589	C11	C7	H17	125.589
C11	C10	H20	125.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

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