CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-1648.539306
Energy at 298.15K	-1648.550688
HF Energy	-1646.682420
Nuclear repulsion energy	893.593476

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3126	0.02
2	A	3355	3126	0.17
3	A	3343	3114	10.71
4	A	3343	3114	10.71
5	A	3342	3114	0.01
6	A	3342	3113	0.00
7	A	3329	3101	0.00
8	A	3329	3101	0.00
9	A	3327	3099	0.00
10	A	3327	3099	0.00
11	A	1793	1671	0.00
12	A	1793	1670	0.00
13	A	1520	1416	0.32
14	A	1520	1416	0.32
15	A	1517	1414	0.00
16	A	1517	1413	0.00
17	A	1458	1358	0.00
18	A	1458	1358	0.00
19	A	1329	1238	0.00
20	A	1329	1238	0.00
21	A	1172	1092	0.00
22	A	1170	1090	2.55
23	A	1145	1066	0.00
24	A	1143	1065	0.00
25	A	1116	1039	0.00
26	A	1116	1039	0.00
27	A	1067	994	25.28
28	A	1067	994	25.29
29	A	1062	989	0.01
30	A	1061	989	0.01
31	A	994	926	0.00
32	A	993	925	0.00
33	A	945	881	0.00
34	A	945	881	0.00
35	A	885	825	0.00
36	A	885	825	0.00
37	A	885	824	0.00
38	A	885	824	0.00
39	A	863	804	6.05
40	A	863	804	6.04
41	A	856	797	0.01
42	A	850	791	296.24
43	A	838	780	0.02
44	A	838	780	0.00
45	A	658	613	0.00
46	A	658	613	0.00
47	A	638	595	0.00
48	A	638	595	0.00
49	A	442	412	3.94
50	A	441	410	9.72
51	A	441	410	9.71
52	A	329	306	0.00
53	A	329	306	0.00
54	A	283	263	0.00
55	A	147	137	0.01
56	A	147	137	0.01
57	A	36	33	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38724.8 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 36076.1 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 MP3=FULL/6-31+G**

A	B	C
0.07402	0.03256	0.03256

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	1.923	-1.220	-0.500
C3	2.194	-0.262	0.743
C4	1.956	1.240	0.268
C5	1.538	1.210	-1.268
C6	1.517	-0.311	-1.743
C7	-1.728	-1.483	0.500
C8	-1.457	-0.525	1.743
C9	-1.695	0.977	1.268
C10	-2.114	0.947	-0.268
C11	-2.134	-0.573	-0.743
H12	1.856	-2.282	-0.461
H13	2.339	-0.578	1.749
H14	1.915	2.092	0.905
H15	1.171	2.038	-1.827
H16	1.135	-0.665	-2.671
H17	-1.510	-2.524	0.461
H18	-1.028	-0.820	2.671
H19	-1.451	1.849	1.827
H20	-2.195	1.796	-0.905
H21	-2.232	-0.907	-1.749

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		2.3316	2.3316	2.3316	2.3316	2.3316	2.3316	2.3316	2.3316	2.3316	2.3316	2.9771	2.9771	2.9771	2.9771	2.9771	2.9771	2.9771	2.9771	2.9771	2.9771
C2	2.3316		1.5929	2.5773	2.5773	1.5929	3.7950	4.1158	4.5875	4.5875	4.1158	1.0643	2.3756	3.5975	3.5975	2.3756	3.7962	4.3499	5.1206	5.1206	4.3499
C3	2.3316	1.5929		1.5929	2.5773	2.5773	4.1158	3.7950	4.1158	4.5875	4.5875	2.3756	1.0643	2.3756	3.5975	3.5975	4.3499	3.7962	4.3499	5.1206	5.1206
C4	2.3316	2.5773	1.5929		1.5929	2.5773	4.5875	4.1158	3.7950	4.1158	4.5875	3.5975	2.3756	1.0643	2.3756	3.5975	5.1206	4.3499	3.7962	4.3499	5.1206
C5	2.3316	2.5773	2.5773	1.5929		1.5929	4.5875	4.5875	4.1158	3.7950	4.1158	3.5975	3.5975	2.3756	1.0643	2.3756	5.1206	5.1206	4.3499	3.7962	4.3499
C6	2.3316	1.5929	2.5773	2.5773	1.5929		4.1158	4.5875	4.5875	4.1158	3.7950	2.3756	3.5975	3.5975	2.3756	1.0643	4.3499	5.1206	5.1206	4.3499	3.7962
C7	2.3316	3.7950	4.1158	4.5875	4.5875	4.1158		1.5929	2.5773	2.5773	1.5929	3.7962	4.3499	5.1206	5.1206	4.3499	1.0643	2.3756	3.5975	3.5975	2.3756
C8	2.3316	4.1158	3.7950	4.1158	4.5875	4.5875	1.5929		1.5929	2.5773	2.5773	4.3499	3.7962	4.3499	5.1206	5.1206	2.3756	1.0643	2.3756	3.5975	3.5975
C9	2.3316	4.5875	4.1158	3.7950	4.1158	4.5875	2.5773	1.5929		1.5929	2.5773	5.1206	4.3499	3.7962	4.3499	5.1206	3.5975	2.3756	1.0643	2.3756	3.5975
C10	2.3316	4.5875	4.5875	4.1158	3.7950	4.1158	2.5773	2.5773	1.5929		1.5929	5.1206	5.1206	4.3499	3.7962	4.3499	3.5975	3.5975	2.3756	1.0643	2.3756
C11	2.3316	4.1158	4.5875	4.5875	4.1158	3.7950	1.5929	2.5773	2.5773	1.5929		4.3499	5.1206	5.1206	4.3499	3.7962	2.3756	3.5975	3.5975	2.3756	1.0643
H12	2.9771	1.0643	2.3756	3.5975	3.5975	2.3756	3.7962	4.3499	5.1206	5.1206	4.3499		2.8318	4.5820	4.5820	2.8318	3.4988	4.5012	5.7651	5.7651	4.5013
H13	2.9771	2.3756	1.0643	2.3756	3.5975	3.5975	4.3499	3.7962	4.3499	5.1206	5.1206	2.8318		2.8318	4.5820	4.5820	4.5013	3.4988	4.5013	5.7651	5.7651
H14	2.9771	3.5975	2.3756	1.0643	2.3756	3.5975	5.1206	4.3499	3.7962	4.3499	5.1206	4.5820	2.8318		2.8318	4.5820	5.7651	4.5012	3.4988	4.5012	5.7651
H15	2.9771	3.5975	3.5975	2.3756	1.0643	2.3756	5.1206	5.1206	4.3499	3.7962	4.3499	4.5820	4.5820	2.8318		2.8318	5.7651	5.7651	4.5013	3.4988	4.5012
H16	2.9771	2.3756	3.5975	3.5975	2.3756	1.0643	4.3499	5.1206	5.1206	4.3499	3.7962	2.8318	4.5820	4.5820	2.8318		4.5012	5.7651	5.7651	4.5012	3.4988
H17	2.9771	3.7962	4.3499	5.1206	5.1206	4.3499	1.0643	2.3756	3.5975	3.5975	2.3756	3.4988	4.5013	5.7651	5.7651	4.5012		2.8318	4.5820	4.5820	2.8318
H18	2.9771	4.3499	3.7962	4.3499	5.1206	5.1206	2.3756	1.0643	2.3756	3.5975	3.5975	4.5012	3.4988	4.5012	5.7651	5.7651	2.8318		2.8318	4.5820	4.5820
H19	2.9771	5.1206	4.3499	3.7962	4.3499	5.1206	3.5975	2.3756	1.0643	2.3756	3.5975	5.7651	4.5013	3.4988	4.5013	5.7651	4.5820	2.8318		2.8318	4.5820
H20	2.9771	5.1206	5.1206	4.3499	3.7962	4.3499	3.5975	3.5975	2.3756	1.0643	2.3756	5.7651	5.7651	4.5012	3.4988	4.5012	4.5820	4.5820	2.8318		2.8318
H21	2.9771	4.3499	5.1206	5.1206	4.3499	3.7962	2.3756	3.5975	3.5975	2.3756	1.0643	4.5013	5.7651	5.7651	4.5012	3.4988	2.8318	4.5820	4.5820	2.8318

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	70.027	Fe1	C2	C6	70.027
Fe1	C2	H12	117.531	Fe1	C3	C2	70.027
Fe1	C3	C4	70.027	Fe1	C3	H13	117.531
Fe1	C4	C3	70.027	Fe1	C4	C5	70.027
Fe1	C4	H14	117.531	Fe1	C5	C4	70.027
Fe1	C5	C6	70.027	Fe1	C5	H15	117.531
Fe1	C6	C2	70.027	Fe1	C6	C5	70.027
Fe1	C6	H16	117.531	Fe1	C7	C8	70.027
Fe1	C7	C11	70.027	Fe1	C7	H17	117.531
Fe1	C8	C7	70.027	Fe1	C8	C9	70.027
Fe1	C8	H18	117.531	Fe1	C9	C8	70.027
Fe1	C9	C10	70.027	Fe1	C9	H19	117.532
Fe1	C10	C9	70.027	Fe1	C10	C11	70.027
Fe1	C10	H20	117.531	Fe1	C11	C7	70.027
Fe1	C11	C10	70.027	Fe1	C11	H21	117.531
C2	Fe1	C3	39.946	C2	Fe1	C4	67.103
C2	Fe1	C5	67.103	C2	Fe1	C6	39.946
C2	Fe1	C7	108.940	C2	Fe1	C8	123.913
C2	Fe1	C9	159.310	C2	Fe1	C10	159.310
C2	Fe1	C11	123.913	C2	C3	C4	108.000
C2	C3	H13	125.596	C2	C6	C5	108.000
C2	C6	H16	125.596	C3	Fe1	C4	39.946
C3	Fe1	C5	67.103	C3	Fe1	C6	67.103
C3	Fe1	C7	123.913	C3	Fe1	C8	108.940
C3	Fe1	C9	123.913	C3	Fe1	C10	159.310
C3	Fe1	C11	159.310	C3	C2	C5	72.000
C3	C2	H12	125.596	C3	C4	C5	108.000
C3	C4	H14	125.596	C4	Fe1	C5	39.946
C4	Fe1	C6	67.103	C4	Fe1	C7	159.310
C4	Fe1	C8	123.913	C4	Fe1	C9	108.940
C4	Fe1	C10	123.913	C4	Fe1	C11	159.310
C4	C3	H13	125.596	C4	C5	C6	108.000
C4	C5	H15	125.596	C5	Fe1	C6	39.946
C5	Fe1	C7	159.310	C5	Fe1	C8	159.310
C5	Fe1	C9	123.913	C5	Fe1	C10	108.940
C5	Fe1	C11	123.913	C5	C4	H14	125.596
C5	C6	H16	125.596	C6	Fe1	C7	123.913
C6	Fe1	C8	159.310	C6	Fe1	C9	159.310
C6	Fe1	C10	123.913	C6	Fe1	C11	108.940
C6	C2	H12	125.596	C6	C5	H15	125.596
C7	Fe1	C8	39.946	C7	Fe1	C9	67.103
C7	Fe1	C10	67.103	C7	Fe1	C11	39.946
C7	C8	C9	108.000	C7	C8	H18	125.596
C7	C11	C10	108.000	C7	C11	H21	125.596
C8	Fe1	C9	39.946	C8	Fe1	C10	67.103
C8	Fe1	C11	67.103	C8	C7	C11	108.000
C8	C7	H17	125.596	C8	C9	C10	108.000
C8	C9	H19	125.596	C9	Fe1	C10	39.946
C9	Fe1	C11	67.103	C9	C8	H18	125.596
C9	C10	C11	108.000	C9	C10	H20	125.596
C10	Fe1	C11	39.946	C10	C9	H19	125.596
C10	C11	H21	125.596	C11	C7	H17	125.596
C11	C10	H20	125.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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