CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-1648.389116
Energy at 298.15K
HF Energy	-1646.636288
Nuclear repulsion energy	902.775905

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3318	3113	0.00
2	A₁'	1181	1108	0.00
3	A₁'	872	819	0.00
4	A₁'	306	287	0.00
5	A₁"	1324	1242	0.00
6	A₁"	22i	20i	0.00
7	A₂'	1325	1243	0.00
8	A₂"	3318	3113	0.03
9	A₂"	1178	1106	2.22
10	A₂"	860	807	264.07
11	A₂"	461	433	0.16
12	E₁'	3306	3102	7.96
12	E₁'	3306	3102	7.96
13	E₁'	1523	1429	1.72
13	E₁'	1523	1429	1.72
14	E₁'	1072	1006	26.94
14	E₁'	1072	1006	26.94
15	E₁'	872	818	3.92
15	E₁'	872	818	3.92
16	E₁'	476	446	9.36
16	E₁'	476	446	9.36
17	E₁'	169	159	0.02
17	E₁'	169	159	0.02
18	E₁"	3305	3101	0.00
18	E₁"	3305	3101	0.00
19	E₁"	1521	1427	0.00
19	E₁"	1521	1427	0.00
20	E₁"	1066	1000	0.00
20	E₁"	1066	1000	0.00
21	E₁"	841	789	0.00
21	E₁"	841	789	0.00
22	E₁"	360	338	0.00
22	E₁"	360	338	0.00
23	E₂'	3291	3088	0.00
23	E₂'	3291	3088	0.00
24	E₂'	1464	1373	0.00
24	E₂'	1464	1373	0.00
25	E₂'	1121	1052	0.00
25	E₂'	1121	1052	0.00
26	E₂'	935	877	0.00
26	E₂'	935	877	0.00
27	E₂'	894	839	0.00
27	E₂'	894	839	0.00
28	E₂'	644	605	0.00
28	E₂'	644	605	0.00
29	E₂"	3290	3087	0.00
29	E₂"	3290	3087	0.00
30	E₂"	1547	1451	0.00
30	E₂"	1547	1451	0.00
31	E₂"	1127	1058	0.00
31	E₂"	1127	1058	0.00
32	E₂"	950	892	0.00
32	E₂"	950	892	0.00
33	E₂"	892	837	0.00
33	E₂"	892	837	0.00
34	E₂"	656	616	0.00
34	E₂"	656	616	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38381.9 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 36013.7 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 MP3=FULL/6-31G*

A	B	C
0.07405	0.03371	0.03371

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

Geometric Data calculated at MP3=FULL/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	1.355	1.896
C3	1.289	0.419	1.896
C4	0.797	-1.097	1.896
C5	-0.797	-1.097	1.896
C6	-1.289	0.419	1.896
C7	0.000	1.355	-1.896
C8	1.289	0.419	-1.896
C9	0.797	-1.097	-1.896
C10	-0.797	-1.097	-1.896
C11	-1.289	0.419	-1.896
H12	0.000	2.411	1.747
H13	2.293	0.745	1.747
H14	1.417	-1.950	1.747
H15	-1.417	-1.950	1.747
H16	-2.293	0.745	1.747
H17	0.000	2.411	-1.747
H18	2.293	0.745	-1.747
H19	1.417	-1.950	-1.747
H20	-1.417	-1.950	-1.747
H21	-2.293	0.745	-1.747

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		2.3303	2.3303	2.3303	2.3303	2.3303	2.3303	2.3303	2.3303	2.3303	2.3303	2.9772	2.9772	2.9772	2.9772	2.9772	2.9772	2.9772	2.9772	2.9772	2.9772
C2	2.3303		1.5934	2.5781	2.5781	1.5934	3.7912	4.1124	4.5848	4.5848	4.1124	1.0656	2.3771	3.5995	3.5995	2.3771	3.7926	4.3473	5.1191	5.1191	4.3473
C3	2.3303	1.5934		1.5934	2.5781	2.5781	4.1124	3.7912	4.1124	4.5848	4.5848	2.3771	1.0656	2.3771	3.5995	3.5995	4.3473	3.7926	4.3473	5.1191	5.1191
C4	2.3303	2.5781	1.5934		1.5934	2.5781	4.5848	4.1124	3.7912	4.1124	4.5848	3.5995	2.3771	1.0656	2.3771	3.5995	5.1191	4.3473	3.7926	4.3473	5.1191
C5	2.3303	2.5781	2.5781	1.5934		1.5934	4.5848	4.5848	4.1124	3.7912	4.1124	3.5995	3.5995	2.3771	1.0656	2.3771	5.1191	5.1191	4.3473	3.7926	4.3473
C6	2.3303	1.5934	2.5781	2.5781	1.5934		4.1124	4.5848	4.5848	4.1124	3.7912	2.3771	3.5995	3.5995	2.3771	1.0656	4.3473	5.1191	5.1191	4.3473	3.7926
C7	2.3303	3.7912	4.1124	4.5848	4.5848	4.1124		1.5934	2.5781	2.5781	1.5934	3.7926	4.3473	5.1191	5.1191	4.3473	1.0656	2.3771	3.5995	3.5995	2.3771
C8	2.3303	4.1124	3.7912	4.1124	4.5848	4.5848	1.5934		1.5934	2.5781	2.5781	4.3473	3.7926	4.3473	5.1191	5.1191	2.3771	1.0656	2.3771	3.5995	3.5995
C9	2.3303	4.5848	4.1124	3.7912	4.1124	4.5848	2.5781	1.5934		1.5934	2.5781	5.1191	4.3473	3.7926	4.3473	5.1191	3.5995	2.3771	1.0656	2.3771	3.5995
C10	2.3303	4.5848	4.5848	4.1124	3.7912	4.1124	2.5781	2.5781	1.5934		1.5934	5.1191	5.1191	4.3473	3.7926	4.3473	3.5995	3.5995	2.3771	1.0656	2.3771
C11	2.3303	4.1124	4.5848	4.5848	4.1124	3.7912	1.5934	2.5781	2.5781	1.5934		4.3473	5.1191	5.1191	4.3473	3.7926	2.3771	3.5995	3.5995	2.3771	1.0656
H12	2.9772	1.0656	2.3771	3.5995	3.5995	2.3771	3.7926	4.3473	5.1191	5.1191	4.3473		2.8338	4.5852	4.5852	2.8338	3.4946	4.4992	5.7651	5.7651	4.4992
H13	2.9772	2.3771	1.0656	2.3771	3.5995	3.5995	4.3473	3.7926	4.3473	5.1191	5.1191	2.8338		2.8338	4.5852	4.5852	4.4992	3.4946	4.4992	5.7651	5.7651
H14	2.9772	3.5995	2.3771	1.0656	2.3771	3.5995	5.1191	4.3473	3.7926	4.3473	5.1191	4.5852	2.8338		2.8338	4.5852	5.7651	4.4992	3.4946	4.4992	5.7651
H15	2.9772	3.5995	3.5995	2.3771	1.0656	2.3771	5.1191	5.1191	4.3473	3.7926	4.3473	4.5852	4.5852	2.8338		2.8338	5.7651	5.7651	4.4992	3.4946	4.4992
H16	2.9772	2.3771	3.5995	3.5995	2.3771	1.0656	4.3473	5.1191	5.1191	4.3473	3.7926	2.8338	4.5852	4.5852	2.8338		4.4992	5.7651	5.7651	4.4992	3.4946
H17	2.9772	3.7926	4.3473	5.1191	5.1191	4.3473	1.0656	2.3771	3.5995	3.5995	2.3771	3.4946	4.4992	5.7651	5.7651	4.4992		2.8338	4.5852	4.5852	2.8338
H18	2.9772	4.3473	3.7926	4.3473	5.1191	5.1191	2.3771	1.0656	2.3771	3.5995	3.5995	4.4992	3.4946	4.4992	5.7651	5.7651	2.8338		2.8338	4.5852	4.5852
H19	2.9772	5.1191	4.3473	3.7926	4.3473	5.1191	3.5995	2.3771	1.0656	2.3771	3.5995	5.7651	4.4992	3.4946	4.4992	5.7651	4.5852	2.8338		2.8338	4.5852
H20	2.9772	5.1191	5.1191	4.3473	3.7926	4.3473	3.5995	3.5995	2.3771	1.0656	2.3771	5.7651	5.7651	4.4992	3.4946	4.4992	4.5852	4.5852	2.8338		2.8338
H21	2.9772	4.3473	5.1191	5.1191	4.3473	3.7926	2.3771	3.5995	3.5995	2.3771	1.0656	4.4992	5.7651	5.7651	4.4992	3.4946	2.8338	4.5852	4.5852	2.8338

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	70.009	Fe1	C2	C6	70.009
Fe1	C2	H12	117.564	Fe1	C3	C2	70.009
Fe1	C3	C4	70.009	Fe1	C3	H13	117.564
Fe1	C4	C3	70.009	Fe1	C4	C5	70.009
Fe1	C4	H14	117.564	Fe1	C5	C4	70.009
Fe1	C5	C6	70.009	Fe1	C5	H15	117.564
Fe1	C6	C2	70.009	Fe1	C6	C5	70.009
Fe1	C6	H16	117.564	Fe1	C7	C8	70.009
Fe1	C7	C11	70.009	Fe1	C7	H17	117.564
Fe1	C8	C7	70.009	Fe1	C8	C9	70.009
Fe1	C8	H18	117.564	Fe1	C9	C8	70.009
Fe1	C9	C10	70.009	Fe1	C9	H19	117.564
Fe1	C10	C9	70.009	Fe1	C10	C11	70.009
Fe1	C10	H20	117.564	Fe1	C11	C7	70.009
Fe1	C11	C10	70.009	Fe1	C11	H21	117.564
C2	Fe1	C3	39.983	C2	Fe1	C4	67.169
C2	Fe1	C5	67.169	C2	Fe1	C6	39.983
C2	Fe1	C7	108.869	C2	Fe1	C8	123.860
C2	Fe1	C9	159.291	C2	Fe1	C10	159.291
C2	Fe1	C11	123.860	C2	C3	C4	108.000
C2	C3	H13	125.596	C2	C6	C5	108.000
C2	C6	H16	125.596	C3	Fe1	C4	39.983
C3	Fe1	C5	67.169	C3	Fe1	C6	67.169
C3	Fe1	C7	123.860	C3	Fe1	C8	108.869
C3	Fe1	C9	123.860	C3	Fe1	C10	159.291
C3	Fe1	C11	159.291	C3	C2	C5	72.000
C3	C2	H12	125.596	C3	C4	C5	108.000
C3	C4	H14	125.596	C4	Fe1	C5	39.983
C4	Fe1	C6	67.169	C4	Fe1	C7	159.291
C4	Fe1	C8	123.860	C4	Fe1	C9	108.869
C4	Fe1	C10	123.860	C4	Fe1	C11	159.291
C4	C3	H13	125.596	C4	C5	C6	108.000
C4	C5	H15	125.596	C5	Fe1	C6	39.983
C5	Fe1	C7	159.291	C5	Fe1	C8	159.291
C5	Fe1	C9	123.860	C5	Fe1	C10	108.869
C5	Fe1	C11	123.860	C5	C4	H14	125.596
C5	C6	H16	125.596	C6	Fe1	C7	123.860
C6	Fe1	C8	159.291	C6	Fe1	C9	159.291
C6	Fe1	C10	123.860	C6	Fe1	C11	108.869
C6	C2	H12	125.596	C6	C5	H15	125.596
C7	Fe1	C8	39.983	C7	Fe1	C9	67.169
C7	Fe1	C10	67.169	C7	Fe1	C11	39.983
C7	C8	C9	108.000	C7	C8	H18	125.596
C7	C11	C10	108.000	C7	C11	H21	125.596
C8	Fe1	C9	39.983	C8	Fe1	C10	67.169
C8	Fe1	C11	67.169	C8	C7	C11	108.000
C8	C7	H17	125.596	C8	C9	C10	108.000
C8	C9	H19	125.596	C9	Fe1	C10	39.983
C9	Fe1	C11	67.169	C9	C8	H18	125.596
C9	C10	C11	108.000	C9	C10	H20	125.596
C10	Fe1	C11	39.983	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/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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