CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-1648.595821
Energy at 298.15K	-1648.607527
HF Energy	-1646.791948
Nuclear repulsion energy	953.438128

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3291	3119	0.00
2	A₁'	1127	1068	0.00
3	A₁'	854	810	0.00
4	A₁'	317	300	0.00
5	A₁"	1273	1207	0.00
6	A₁"	69	66	0.00
7	A₂'	1275	1208	0.00
8	A₂"	3291	3120	8.23
9	A₂"	1133	1074	38.82
10	A₂"	872	827	0.06
11	A₂"	579	549	150.39
12	E₁'	3279	3108	17.70
12	E₁'	3279	3108	17.70
13	E₁'	1426	1352	0.89
13	E₁'	1426	1352	0.89
14	E₁'	1024	971	10.37
14	E₁'	1024	971	10.37
15	E₁'	883	837	15.99
15	E₁'	883	837	15.99
16	E₁'	581	550	62.58
16	E₁'	581	550	62.58
17	E₁'	171	162	1.23
17	E₁'	171	162	1.23
18	E₁"	3279	3108	0.00
18	E₁"	3279	3108	0.00
19	E₁"	1430	1356	0.00
19	E₁"	1430	1356	0.00
20	E₁"	1017	964	0.00
20	E₁"	1017	964	0.00
21	E₁"	828	785	0.00
21	E₁"	828	785	0.00
22	E₁"	414	392	0.00
22	E₁"	414	392	0.00
23	E₂'	3266	3096	0.00
23	E₂'	3266	3096	0.00
24	E₂'	1418	1344	0.00
24	E₂'	1418	1344	0.00
25	E₂'	1079	1023	0.00
25	E₂'	1079	1023	0.00
26	E₂'	894	847	0.00
26	E₂'	894	847	0.00
27	E₂'	839	795	0.00
27	E₂'	839	795	0.00
28	E₂'	570	541	0.00
28	E₂'	570	541	0.00
29	E₂"	3265	3095	0.00
29	E₂"	3265	3095	0.00
30	E₂"	1482	1405	0.00
30	E₂"	1482	1405	0.00
31	E₂"	1082	1025	0.00
31	E₂"	1082	1025	0.00
32	E₂"	914	866	0.00
32	E₂"	914	866	0.00
33	E₂"	816	774	0.00
33	E₂"	816	774	0.00
34	E₂"	569	539	0.00
34	E₂"	569	539	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37563.4 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 35606.3 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 MP2/TZVP

A	B	C
0.07252	0.04107	0.04107

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

Geometric Data calculated at MP2/TZVP

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.222	1.506
C3	1.162	0.378	1.506
C4	0.718	-0.988	1.506
C5	-0.718	-0.988	1.506
C6	-1.162	0.378	1.506
C7	0.000	1.222	-1.506
C8	1.162	0.378	-1.506
C9	0.718	-0.988	-1.506
C10	-0.718	-0.988	-1.506
C11	-1.162	0.378	-1.506
H12	0.000	2.301	1.484
H13	2.188	0.711	1.484
H14	1.352	-1.861	1.484
H15	-1.352	-1.861	1.484
H16	-2.188	0.711	1.484
H17	0.000	2.301	-1.484
H18	2.188	0.711	-1.484
H19	1.352	-1.861	-1.484
H20	-1.352	-1.861	-1.484
H21	-2.188	0.711	-1.484

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		1.9390	1.9390	1.9390	1.9390	1.9390	1.9390	1.9390	1.9390	1.9390	1.9390	2.7378	2.7378	2.7378	2.7378	2.7378	2.7378	2.7378	2.7378	2.7378	2.7378
C2	1.9390		1.4362	2.3238	2.3238	1.4362	3.0114	3.3363	3.8037	3.8037	3.3363	1.0790	2.2469	3.3664	3.3664	2.2469	3.1787	3.7401	4.5025	4.5025	3.7401
C3	1.9390	1.4362		1.4362	2.3238	2.3238	3.3363	3.0114	3.3363	3.8037	3.8037	2.2469	1.0790	2.2469	3.3664	3.3664	3.7401	3.1787	3.7401	4.5025	4.5025
C4	1.9390	2.3238	1.4362		1.4362	2.3238	3.8037	3.3363	3.0114	3.3363	3.8037	3.3664	2.2469	1.0790	2.2469	3.3664	4.5025	3.7401	3.1787	3.7401	4.5025
C5	1.9390	2.3238	2.3238	1.4362		1.4362	3.8037	3.8037	3.3363	3.0114	3.3363	3.3664	3.3664	2.2469	1.0790	2.2469	4.5025	4.5025	3.7401	3.1787	3.7401
C6	1.9390	1.4362	2.3238	2.3238	1.4362		3.3363	3.8037	3.8037	3.3363	3.0114	2.2469	3.3664	3.3664	2.2469	1.0790	3.7401	4.5025	4.5025	3.7401	3.1787
C7	1.9390	3.0114	3.3363	3.8037	3.8037	3.3363		1.4362	2.3238	2.3238	1.4362	3.1787	3.7401	4.5025	4.5025	3.7401	1.0790	2.2469	3.3664	3.3664	2.2469
C8	1.9390	3.3363	3.0114	3.3363	3.8037	3.8037	1.4362		1.4362	2.3238	2.3238	3.7401	3.1787	3.7401	4.5025	4.5025	2.2469	1.0790	2.2469	3.3664	3.3664
C9	1.9390	3.8037	3.3363	3.0114	3.3363	3.8037	2.3238	1.4362		1.4362	2.3238	4.5025	3.7401	3.1787	3.7401	4.5025	3.3664	2.2469	1.0790	2.2469	3.3664
C10	1.9390	3.8037	3.8037	3.3363	3.0114	3.3363	2.3238	2.3238	1.4362		1.4362	4.5025	4.5025	3.7401	3.1787	3.7401	3.3664	3.3664	2.2469	1.0790	2.2469
C11	1.9390	3.3363	3.8037	3.8037	3.3363	3.0114	1.4362	2.3238	2.3238	1.4362		3.7401	4.5025	4.5025	3.7401	3.1787	2.2469	3.3664	3.3664	2.2469	1.0790
H12	2.7378	1.0790	2.2469	3.3664	3.3664	2.2469	3.1787	3.7401	4.5025	4.5025	3.7401		2.7044	4.3758	4.3758	2.7044	2.9687	4.0159	5.2878	5.2878	4.0159
H13	2.7378	2.2469	1.0790	2.2469	3.3664	3.3664	3.7401	3.1787	3.7401	4.5025	4.5025	2.7044		2.7044	4.3758	4.3758	4.0159	2.9687	4.0159	5.2878	5.2878
H14	2.7378	3.3664	2.2469	1.0790	2.2469	3.3664	4.5025	3.7401	3.1787	3.7401	4.5025	4.3758	2.7044		2.7044	4.3758	5.2878	4.0159	2.9687	4.0159	5.2878
H15	2.7378	3.3664	3.3664	2.2469	1.0790	2.2469	4.5025	4.5025	3.7401	3.1787	3.7401	4.3758	4.3758	2.7044		2.7044	5.2878	5.2878	4.0159	2.9687	4.0159
H16	2.7378	2.2469	3.3664	3.3664	2.2469	1.0790	3.7401	4.5025	4.5025	3.7401	3.1787	2.7044	4.3758	4.3758	2.7044		4.0159	5.2878	5.2878	4.0159	2.9687
H17	2.7378	3.1787	3.7401	4.5025	4.5025	3.7401	1.0790	2.2469	3.3664	3.3664	2.2469	2.9687	4.0159	5.2878	5.2878	4.0159		2.7044	4.3758	4.3758	2.7044
H18	2.7378	3.7401	3.1787	3.7401	4.5025	4.5025	2.2469	1.0790	2.2469	3.3664	3.3664	4.0159	2.9687	4.0159	5.2878	5.2878	2.7044		2.7044	4.3758	4.3758
H19	2.7378	4.5025	3.7401	3.1787	3.7401	4.5025	3.3664	2.2469	1.0790	2.2469	3.3664	5.2878	4.0159	2.9687	4.0159	5.2878	4.3758	2.7044		2.7044	4.3758
H20	2.7378	4.5025	4.5025	3.7401	3.1787	3.7401	3.3664	3.3664	2.2469	1.0790	2.2469	5.2878	5.2878	4.0159	2.9687	4.0159	4.3758	4.3758	2.7044		2.7044
H21	2.7378	3.7401	4.5025	4.5025	3.7401	3.1787	2.2469	3.3664	3.3664	2.2469	1.0790	4.0159	5.2878	5.2878	4.0159	2.9687	2.7044	4.3758	4.3758	2.7044

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	68.263	Fe1	C2	C6	68.263
Fe1	C2	H12	127.923	Fe1	C3	C2	68.263
Fe1	C3	C4	68.263	Fe1	C3	H13	127.923
Fe1	C4	C3	68.263	Fe1	C4	C5	68.263
Fe1	C4	H14	127.923	Fe1	C5	C4	68.263
Fe1	C5	C6	68.263	Fe1	C5	H15	127.923
Fe1	C6	C2	68.263	Fe1	C6	C5	68.263
Fe1	C6	H16	127.923	Fe1	C7	C8	68.263
Fe1	C7	C11	68.263	Fe1	C7	H17	127.923
Fe1	C8	C7	68.263	Fe1	C8	C9	68.263
Fe1	C8	H18	127.923	Fe1	C9	C8	68.263
Fe1	C9	C10	68.263	Fe1	C9	H19	127.923
Fe1	C10	C9	68.263	Fe1	C10	C11	68.263
Fe1	C10	H20	127.923	Fe1	C11	C7	68.263
Fe1	C11	C10	68.263	Fe1	C11	H21	127.923
C2	Fe1	C3	43.474	C2	Fe1	C4	73.630
C2	Fe1	C5	73.630	C2	Fe1	C6	43.474
C2	Fe1	C7	101.889	C2	Fe1	C8	118.707
C2	Fe1	C9	157.545	C2	Fe1	C10	157.545
C2	Fe1	C11	118.707	C2	C3	C4	108.000
C2	C3	H13	125.992	C2	C6	C5	108.000
C2	C6	H16	125.992	C3	Fe1	C4	43.474
C3	Fe1	C5	73.630	C3	Fe1	C6	73.630
C3	Fe1	C7	118.707	C3	Fe1	C8	101.889
C3	Fe1	C9	118.707	C3	Fe1	C10	157.545
C3	Fe1	C11	157.545	C3	C2	C5	72.000
C3	C2	H12	125.992	C3	C4	C5	108.000
C3	C4	H14	125.992	C4	Fe1	C5	43.474
C4	Fe1	C6	73.630	C4	Fe1	C7	157.545
C4	Fe1	C8	118.707	C4	Fe1	C9	101.889
C4	Fe1	C10	118.707	C4	Fe1	C11	157.545
C4	C3	H13	125.992	C4	C5	C6	108.000
C4	C5	H15	125.992	C5	Fe1	C6	43.474
C5	Fe1	C7	157.545	C5	Fe1	C8	157.545
C5	Fe1	C9	118.707	C5	Fe1	C10	101.889
C5	Fe1	C11	118.707	C5	C4	H14	125.992
C5	C6	H16	125.992	C6	Fe1	C7	118.707
C6	Fe1	C8	157.545	C6	Fe1	C9	157.545
C6	Fe1	C10	118.707	C6	Fe1	C11	101.889
C6	C2	H12	125.992	C6	C5	H15	125.992
C7	Fe1	C8	43.474	C7	Fe1	C9	73.630
C7	Fe1	C10	73.630	C7	Fe1	C11	43.474
C7	C8	C9	108.000	C7	C8	H18	125.992
C7	C11	C10	108.000	C7	C11	H21	125.992
C8	Fe1	C9	43.474	C8	Fe1	C10	73.630
C8	Fe1	C11	73.630	C8	C7	C11	108.000
C8	C7	H17	125.992	C8	C9	C10	108.000
C8	C9	H19	125.992	C9	Fe1	C10	43.474
C9	Fe1	C11	73.630	C9	C8	H18	125.992
C9	C10	C11	108.000	C9	C10	H20	125.992
C10	Fe1	C11	43.474	C10	C9	H19	125.992
C10	C11	H21	125.992	C11	C7	H17	125.992
C11	C10	H20	125.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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