CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-1646.954985
Energy at 298.15K
HF Energy	-1646.954985
Nuclear repulsion energy	872.675000

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3070	0.00
2	A'	3381	3058	18.19
3	A'	3381	3058	18.19
4	A'	3363	3042	0.00
5	A'	3363	3042	0.00
6	A'	1593	1441	0.36
7	A'	1593	1441	0.36
8	A'	1493	1350	0.00
9	A'	1493	1350	0.00
10	A'	1404	1270	0.00
11	A'	1214	1098	0.00
12	A'	1150	1041	0.00
13	A'	1150	1041	0.00
14	A'	1107	1001	29.14
15	A'	1107	1001	29.14
16	A'	1030	932	0.00
17	A'	1030	932	0.00
18	A'	930	842	0.00
19	A'	930	842	0.00
20	A'	920	832	1.36
21	A'	920	832	1.36
22	A'	907	820	0.00
23	A'	684	619	0.00
24	A'	684	619	0.00
25	A'	400	362	5.19
26	A'	400	362	5.19
27	A'	235	213	0.00
28	A'	143	129	0.04
29	A'	143	129	0.04
30	A"	3393	3070	1.04
31	A"	3380	3057	0.00
32	A"	3380	3057	0.00
33	A"	3363	3042	0.00
34	A"	3363	3042	0.00
35	A"	1590	1438	0.00
36	A"	1590	1438	0.00
37	A"	1571	1421	0.00
38	A"	1571	1421	0.00
39	A"	1404	1270	0.00
40	A"	1212	1096	0.01
41	A"	1166	1055	0.00
42	A"	1166	1055	0.00
43	A"	1101	996	0.00
44	A"	1101	996	0.00
45	A"	1053	953	0.00
46	A"	1053	953	0.00
47	A"	930	841	0.00
48	A"	930	841	0.00
49	A"	900	814	384.09
50	A"	897	811	0.00
51	A"	897	811	0.00
52	A"	695	629	0.00
53	A"	695	629	0.00
54	A"	404	365	24.03
55	A"	303	274	0.00
56	A"	303	274	0.00
57	A"	7i	6i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39471.0 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 35705.5 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 HF/daug-cc-pVTZ

A	B	C
0.07534	0.02966	0.02966

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	1.197	0.000	1.874
C3	0.370	-1.139	1.874
C4	-0.968	-0.704	1.874
C5	-0.968	0.704	1.874
C6	0.370	1.139	1.874
C7	1.197	0.000	-1.874
C8	0.370	-1.139	-1.874
C9	-0.968	-0.704	-1.874
C10	-0.968	0.704	-1.874
C11	0.370	1.139	-1.874
H12	2.267	0.000	1.867
H13	0.700	-2.156	1.867
H14	-1.834	-1.332	1.867
H15	-1.834	1.332	1.867
H16	0.700	2.156	1.867
H17	2.267	0.000	-1.867
H18	0.700	-2.156	-1.867
H19	-1.834	-1.332	-1.867
H20	-1.834	1.332	-1.867
H21	0.700	2.156	-1.867

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		2.2234	2.2234	2.2234	2.2234	2.2234	2.2234	2.2234	2.2234	2.2234	2.2234	2.9369	2.9368	2.9369	2.9369	2.9368	2.9369	2.9368	2.9369	2.9369	2.9368
C2	2.2234		1.4073	2.2770	2.2770	1.4073	3.7474	4.0029	4.3849	4.3849	4.0029	1.0696	2.2122	3.3107	3.3107	2.2122	3.8911	4.3463	4.9957	4.9957	4.3463
C3	2.2234	1.4073		1.4073	2.2770	2.2770	4.0029	3.7473	4.0029	4.3849	4.3849	2.2122	1.0696	2.2122	3.3107	3.3107	4.3463	3.8910	4.3462	4.9957	4.9957
C4	2.2234	2.2770	1.4073		1.4073	2.2770	4.3849	4.0029	3.7473	4.0029	4.3849	3.3107	2.2122	1.0696	2.2122	3.3107	4.9957	4.3462	3.8910	4.3463	4.9957
C5	2.2234	2.2770	2.2770	1.4073		1.4073	4.3849	4.3849	4.0029	3.7473	4.0029	3.3107	3.3107	2.2122	1.0696	2.2122	4.9957	4.9957	4.3463	3.8910	4.3462
C6	2.2234	1.4073	2.2770	2.2770	1.4073		4.0029	4.3849	4.3849	4.0029	3.7473	2.2122	3.3107	3.3107	2.2122	1.0696	4.3463	4.9957	4.9957	4.3463	3.8910
C7	2.2234	3.7474	4.0029	4.3849	4.3849	4.0029		1.4073	2.2770	2.2770	1.4073	3.8911	4.3463	4.9957	4.9957	4.3463	1.0696	2.2122	3.3107	3.3107	2.2122
C8	2.2234	4.0029	3.7473	4.0029	4.3849	4.3849	1.4073		1.4073	2.2770	2.2770	4.3463	3.8910	4.3462	4.9957	4.9957	2.2122	1.0696	2.2122	3.3107	3.3107
C9	2.2234	4.3849	4.0029	3.7473	4.0029	4.3849	2.2770	1.4073		1.4073	2.2770	4.9957	4.3462	3.8910	4.3463	4.9957	3.3107	2.2122	1.0696	2.2122	3.3107
C10	2.2234	4.3849	4.3849	4.0029	3.7473	4.0029	2.2770	2.2770	1.4073		1.4073	4.9957	4.9957	4.3463	3.8910	4.3462	3.3107	3.3107	2.2122	1.0696	2.2122
C11	2.2234	4.0029	4.3849	4.3849	4.0029	3.7473	1.4073	2.2770	2.2770	1.4073		4.3463	4.9957	4.9957	4.3463	3.8910	2.2122	3.3107	3.3107	2.2122	1.0696
H12	2.9369	1.0696	2.2122	3.3107	3.3107	2.2122	3.8911	4.3463	4.9957	4.9957	4.3463		2.6646	4.3114	4.3114	2.6646	3.7350	4.5880	5.7042	5.7042	4.5880
H13	2.9368	2.2122	1.0696	2.2122	3.3107	3.3107	4.3463	3.8910	4.3462	4.9957	4.9957	2.6646		2.6646	4.3114	4.3114	4.5880	3.7349	4.5880	5.7042	5.7042
H14	2.9369	3.3107	2.2122	1.0696	2.2122	3.3107	4.9957	4.3462	3.8910	4.3463	4.9957	4.3114	2.6646		2.6646	4.3114	5.7042	4.5880	3.7350	4.5880	5.7042
H15	2.9369	3.3107	3.3107	2.2122	1.0696	2.2122	4.9957	4.9957	4.3463	3.8910	4.3463	4.3114	4.3114	2.6646		2.6646	5.7042	5.7042	4.5880	3.7350	4.5880
H16	2.9368	2.2122	3.3107	3.3107	2.2122	1.0696	4.3463	4.9957	4.9957	4.3462	3.8910	2.6646	4.3114	4.3114	2.6646		4.5880	5.7042	5.7042	4.5880	3.7349
H17	2.9369	3.8911	4.3463	4.9957	4.9957	4.3463	1.0696	2.2122	3.3107	3.3107	2.2122	3.7350	4.5880	5.7042	5.7042	4.5880		2.6646	4.3114	4.3114	2.6646
H18	2.9368	4.3463	3.8910	4.3462	4.9957	4.9957	2.2122	1.0696	2.2122	3.3107	3.3107	4.5880	3.7349	4.5880	5.7042	5.7042	2.6646		2.6646	4.3114	4.3114
H19	2.9369	4.9957	4.3462	3.8910	4.3463	4.9957	3.3107	2.2122	1.0696	2.2122	3.3107	5.7042	4.5880	3.7350	4.5880	5.7042	4.3114	2.6646		2.6646	4.3114
H20	2.9369	4.9957	4.9957	4.3463	3.8910	4.3463	3.3107	3.3107	2.2122	1.0696	2.2122	5.7042	5.7042	4.5880	3.7350	4.5880	4.3114	4.3114	2.6646		2.6646
H21	2.9368	4.3463	4.9957	4.9957	4.3462	3.8910	2.2122	3.3107	3.3107	2.2122	1.0696	4.5880	5.7042	5.7042	4.5880	3.7349	2.6646	4.3114	4.3114	2.6646

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	71.550	Fe1	C2	C6	71.550
Fe1	C2	H12	122.243	Fe1	C3	C2	71.552
Fe1	C3	C4	71.551	Fe1	C3	H13	122.243
Fe1	C4	C3	71.550	Fe1	C4	C5	71.551
Fe1	C4	H14	122.243	Fe1	C5	C4	71.551
Fe1	C5	C6	71.550	Fe1	C5	H15	122.243
Fe1	C6	C2	71.552	Fe1	C6	C5	71.551
Fe1	C6	H16	122.243	Fe1	C7	C8	71.550
Fe1	C7	C11	71.550	Fe1	C7	H17	122.243
Fe1	C8	C7	71.552	Fe1	C8	C9	71.551
Fe1	C8	H18	122.243	Fe1	C9	C8	71.550
Fe1	C9	C10	71.551	Fe1	C9	H19	122.243
Fe1	C10	C9	71.551	Fe1	C10	C11	71.550
Fe1	C10	H20	122.243	Fe1	C11	C7	71.552
Fe1	C11	C10	71.551	Fe1	C11	H21	122.243
C2	Fe1	C3	36.898	C2	Fe1	C4	61.600
C2	Fe1	C5	61.600	C2	Fe1	C6	36.898
C2	Fe1	C7	114.851	C2	Fe1	C8	128.357
C2	Fe1	C9	160.846	C2	Fe1	C10	160.846
C2	Fe1	C11	128.357	C2	C3	C4	108.000
C2	C3	H13	125.999	C2	C6	C5	108.000
C2	C6	H16	125.999	C3	Fe1	C4	36.898
C3	Fe1	C5	61.601	C3	Fe1	C6	61.601
C3	Fe1	C7	128.357	C3	Fe1	C8	114.850
C3	Fe1	C9	128.356	C3	Fe1	C10	160.846
C3	Fe1	C11	160.846	C3	C2	C5	72.000
C3	C2	H12	125.999	C3	C4	C5	108.000
C3	C4	H14	125.999	C4	Fe1	C5	36.898
C4	Fe1	C6	61.601	C4	Fe1	C7	160.846
C4	Fe1	C8	128.356	C4	Fe1	C9	114.851
C4	Fe1	C10	128.357	C4	Fe1	C11	160.846
C4	C3	H13	125.999	C4	C5	C6	108.000
C4	C5	H15	125.999	C5	Fe1	C6	36.898
C5	Fe1	C7	160.846	C5	Fe1	C8	160.846
C5	Fe1	C9	128.357	C5	Fe1	C10	114.851
C5	Fe1	C11	128.356	C5	C4	H14	125.999
C5	C6	H16	125.999	C6	Fe1	C7	128.357
C6	Fe1	C8	160.846	C6	Fe1	C9	160.846
C6	Fe1	C10	128.356	C6	Fe1	C11	114.850
C6	C2	H12	125.999	C6	C5	H15	125.999
C7	Fe1	C8	36.898	C7	Fe1	C9	61.600
C7	Fe1	C10	61.600	C7	Fe1	C11	36.898
C7	C8	C9	108.000	C7	C8	H18	125.999
C7	C11	C10	108.000	C7	C11	H21	125.999
C8	Fe1	C9	36.898	C8	Fe1	C10	61.601
C8	Fe1	C11	61.601	C8	C7	C11	108.000
C8	C7	H17	125.999	C8	C9	C10	108.000
C8	C9	H19	125.999	C9	Fe1	C10	36.898
C9	Fe1	C11	61.601	C9	C8	H18	125.999
C9	C10	C11	108.000	C9	C10	H20	125.999
C10	Fe1	C11	36.898	C10	C9	H19	125.999
C10	C11	H21	125.999	C11	C7	H17	125.999
C11	C10	H20	125.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Fe	-1.508
2	C	-0.628
3	C	-0.627
4	C	-0.627
5	C	-0.627
6	C	-0.627
7	C	-0.628
8	C	-0.627
9	C	-0.627
10	C	-0.627
11	C	-0.627
12	H	0.778
13	H	0.778
14	H	0.778
15	H	0.778
16	H	0.778
17	H	0.778
18	H	0.778
19	H	0.778
20	H	0.778
21	H	0.778

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-68.681	0.000	0.000
y	0.000	-68.681	0.000
z	0.000	0.000	-85.218

Traceless
	x	y	z
x	8.269	0.000	0.000
y	0.000	8.268	0.000
z	0.000	0.000	-16.537

Polar
3z²-r²	-33.074
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	16.573	0.000	0.000
y	0.000	16.573	0.000
z	0.000	0.000	17.181

<r²> (average value of r²) Å²

<r²>	429.211
(<r²>)^1/2	20.717

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

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

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