CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-1650.886860
Energy at 298.15K
HF Energy	-1650.886860
Nuclear repulsion energy	919.385590

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3131	1.13
2	A'	3260	3119	16.43
3	A'	3260	3119	15.05
4	A'	3248	3107	0.56
5	A'	3243	3102	0.24
6	A'	1463	1400	0.88
7	A'	1461	1398	0.87
8	A'	1415	1353	0.00
9	A'	1412	1351	0.00
10	A'	1274	1219	0.00
11	A'	1154	1104	0.00
12	A'	1070	1023	0.01
13	A'	1069	1022	0.00
14	A'	1026	981	20.37
15	A'	1024	980	20.41
16	A'	940	900	0.08
17	A'	927	887	0.04
18	A'	876	838	5.30
19	A'	868	830	5.97
20	A'	858	820	0.00
21	A'	856	819	0.05
22	A'	844	808	0.67
23	A'	626	599	0.01
24	A'	622	595	0.00
25	A'	493	472	26.20
26	A'	492	471	26.19
27	A'	295	282	0.00
28	A'	170	163	0.85
29	A'	163	156	0.89
30	A"	3273	3131	2.02
31	A"	3260	3118	0.00
32	A"	3259	3118	0.12
33	A"	3247	3106	0.00
34	A"	3242	3102	0.00
35	A"	1463	1399	0.00
36	A"	1461	1397	0.00
37	A"	1396	1335	0.00
38	A"	1394	1333	0.00
39	A"	1275	1219	0.00
40	A"	1153	1103	23.17
41	A"	1062	1016	0.00
42	A"	1061	1015	0.00
43	A"	1019	975	0.00
44	A"	1017	973	0.00
45	A"	935	894	0.00
46	A"	921	881	0.33
47	A"	851	814	58.94
48	A"	844	807	0.19
49	A"	843	806	0.00
50	A"	832	796	0.00
51	A"	829	793	38.96
52	A"	622	595	0.00
53	A"	619	592	0.00
54	A"	472	451	12.98
55	A"	376	360	0.00
56	A"	375	359	0.00
57	A"	58i	56i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37361.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35739.7 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.07413	0.03583	0.03582

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.356	1.892
C3	1.290	0.419	1.892
C4	0.797	-1.097	1.892
C5	-0.797	-1.097	1.892
C6	-1.290	0.419	1.892
C7	0.000	1.356	-1.892
C8	1.290	0.419	-1.892
C9	0.797	-1.097	-1.892
C10	-0.797	-1.097	-1.892
C11	-1.290	0.419	-1.892
H12	0.000	2.410	1.744
H13	2.292	0.745	1.744
H14	1.416	-1.950	1.744
H15	-1.416	-1.950	1.744
H16	-2.292	0.745	1.744
H17	0.000	2.410	-1.744
H18	2.292	0.745	-1.744
H19	1.416	-1.950	-1.744
H20	-1.416	-1.950	-1.744
H21	-2.292	0.745	-1.744

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		2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.3281	2.9745	2.9744	2.9745	2.9745	2.9744	2.9745	2.9744	2.9745	2.9745	2.9744
C2	2.3281		1.5940	2.5792	2.5792	1.5940	3.7849	4.1069	4.5801	4.5801	4.1069	1.0642	2.3766	3.5992	3.5992	2.3766	3.7858	4.3414	5.1141	5.1141	4.3414
C3	2.3281	1.5940		1.5940	2.5792	2.5792	4.1069	3.7849	4.1069	4.5801	4.5801	2.3766	1.0642	2.3766	3.5992	3.5992	4.3414	3.7858	4.3414	5.1141	5.1141
C4	2.3281	2.5792	1.5940		1.5940	2.5792	4.5801	4.1069	3.7849	4.1069	4.5801	3.5992	2.3766	1.0642	2.3766	3.5992	5.1141	4.3414	3.7858	4.3414	5.1141
C5	2.3281	2.5792	2.5792	1.5940		1.5940	4.5801	4.5801	4.1069	3.7849	4.1069	3.5992	3.5992	2.3766	1.0642	2.3766	5.1141	5.1141	4.3414	3.7858	4.3414
C6	2.3281	1.5940	2.5792	2.5792	1.5940		4.1069	4.5801	4.5801	4.1069	3.7849	2.3766	3.5992	3.5992	2.3766	1.0642	4.3414	5.1141	5.1141	4.3414	3.7858
C7	2.3281	3.7849	4.1069	4.5801	4.5801	4.1069		1.5940	2.5792	2.5792	1.5940	3.7858	4.3414	5.1141	5.1141	4.3414	1.0642	2.3766	3.5992	3.5992	2.3766
C8	2.3281	4.1069	3.7849	4.1069	4.5801	4.5801	1.5940		1.5940	2.5792	2.5792	4.3414	3.7858	4.3414	5.1141	5.1141	2.3766	1.0642	2.3766	3.5992	3.5992
C9	2.3281	4.5801	4.1069	3.7849	4.1069	4.5801	2.5792	1.5940		1.5940	2.5792	5.1141	4.3414	3.7858	4.3414	5.1141	3.5992	2.3766	1.0642	2.3766	3.5992
C10	2.3281	4.5801	4.5801	4.1069	3.7849	4.1069	2.5792	2.5792	1.5940		1.5940	5.1141	5.1141	4.3414	3.7858	4.3414	3.5992	3.5992	2.3766	1.0642	2.3766
C11	2.3281	4.1069	4.5801	4.5801	4.1069	3.7849	1.5940	2.5792	2.5792	1.5940		4.3414	5.1141	5.1141	4.3414	3.7858	2.3766	3.5992	3.5992	2.3766	1.0642
H12	2.9745	1.0642	2.3766	3.5992	3.5992	2.3766	3.7858	4.3414	5.1141	5.1141	4.3414		2.8328	4.5836	4.5836	2.8328	3.4874	4.4930	5.7595	5.7595	4.4930
H13	2.9744	2.3766	1.0642	2.3766	3.5992	3.5992	4.3414	3.7858	4.3414	5.1141	5.1141	2.8328		2.8328	4.5836	4.5836	4.4930	3.4874	4.4930	5.7595	5.7595
H14	2.9745	3.5992	2.3766	1.0642	2.3766	3.5992	5.1141	4.3414	3.7858	4.3414	5.1141	4.5836	2.8328		2.8328	4.5836	5.7595	4.4930	3.4874	4.4930	5.7595
H15	2.9745	3.5992	3.5992	2.3766	1.0642	2.3766	5.1141	5.1141	4.3414	3.7858	4.3414	4.5836	4.5836	2.8328		2.8328	5.7595	5.7595	4.4930	3.4874	4.4930
H16	2.9744	2.3766	3.5992	3.5992	2.3766	1.0642	4.3414	5.1141	5.1141	4.3414	3.7858	2.8328	4.5836	4.5836	2.8328		4.4930	5.7595	5.7595	4.4930	3.4874
H17	2.9745	3.7858	4.3414	5.1141	5.1141	4.3414	1.0642	2.3766	3.5992	3.5992	2.3766	3.4874	4.4930	5.7595	5.7595	4.4930		2.8328	4.5836	4.5836	2.8328
H18	2.9744	4.3414	3.7858	4.3414	5.1141	5.1141	2.3766	1.0642	2.3766	3.5992	3.5992	4.4930	3.4874	4.4930	5.7595	5.7595	2.8328		2.8328	4.5836	4.5836
H19	2.9745	5.1141	4.3414	3.7858	4.3414	5.1141	3.5992	2.3766	1.0642	2.3766	3.5992	5.7595	4.4930	3.4874	4.4930	5.7595	4.5836	2.8328		2.8328	4.5836
H20	2.9745	5.1141	5.1141	4.3414	3.7858	4.3414	3.5992	3.5992	2.3766	1.0642	2.3766	5.7595	5.7595	4.4930	3.4874	4.4930	4.5836	4.5836	2.8328		2.8328
H21	2.9744	4.3414	5.1141	5.1141	4.3414	3.7858	2.3766	3.5992	3.5992	2.3766	1.0642	4.4930	5.7595	5.7595	4.4930	3.4874	2.8328	4.5836	4.5836	2.8328

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.980	Fe1	C2	C6	69.980
Fe1	C2	H12	117.588	Fe1	C3	C2	69.980
Fe1	C3	C4	69.980	Fe1	C3	H13	117.588
Fe1	C4	C3	69.980	Fe1	C4	C5	69.980
Fe1	C4	H14	117.588	Fe1	C5	C4	69.980
Fe1	C5	C6	69.980	Fe1	C5	H15	117.588
Fe1	C6	C2	69.980	Fe1	C6	C5	69.980
Fe1	C6	H16	117.588	Fe1	C7	C8	69.980
Fe1	C7	C11	69.980	Fe1	C7	H17	117.588
Fe1	C8	C7	69.980	Fe1	C8	C9	69.980
Fe1	C8	H18	117.588	Fe1	C9	C8	69.980
Fe1	C9	C10	69.980	Fe1	C9	H19	117.588
Fe1	C10	C9	69.980	Fe1	C10	C11	69.980
Fe1	C10	H20	117.588	Fe1	C11	C7	69.980
Fe1	C11	C10	69.980	Fe1	C11	H21	117.588
C2	Fe1	C3	40.040	C2	Fe1	C4	67.274
C2	Fe1	C5	67.274	C2	Fe1	C6	40.040
C2	Fe1	C7	108.756	C2	Fe1	C8	123.776
C2	Fe1	C9	159.263	C2	Fe1	C10	159.263
C2	Fe1	C11	123.776	C2	C3	C4	108.000
C2	C3	H13	125.593	C2	C6	C5	108.000
C2	C6	H16	125.593	C3	Fe1	C4	40.040
C3	Fe1	C5	67.274	C3	Fe1	C6	67.274
C3	Fe1	C7	123.776	C3	Fe1	C8	108.756
C3	Fe1	C9	123.776	C3	Fe1	C10	159.263
C3	Fe1	C11	159.263	C3	C2	C5	72.000
C3	C2	H12	125.592	C3	C4	C5	108.000
C3	C4	H14	125.593	C4	Fe1	C5	40.040
C4	Fe1	C6	67.274	C4	Fe1	C7	159.263
C4	Fe1	C8	123.776	C4	Fe1	C9	108.756
C4	Fe1	C10	123.776	C4	Fe1	C11	159.263
C4	C3	H13	125.592	C4	C5	C6	108.000
C4	C5	H15	125.592	C5	Fe1	C6	40.040
C5	Fe1	C7	159.263	C5	Fe1	C8	159.263
C5	Fe1	C9	123.776	C5	Fe1	C10	108.756
C5	Fe1	C11	123.776	C5	C4	H14	125.592
C5	C6	H16	125.592	C6	Fe1	C7	123.776
C6	Fe1	C8	159.263	C6	Fe1	C9	159.263
C6	Fe1	C10	123.776	C6	Fe1	C11	108.756
C6	C2	H12	125.592	C6	C5	H15	125.593
C7	Fe1	C8	40.040	C7	Fe1	C9	67.274
C7	Fe1	C10	67.274	C7	Fe1	C11	40.040
C7	C8	C9	108.000	C7	C8	H18	125.593
C7	C11	C10	108.000	C7	C11	H21	125.593
C8	Fe1	C9	40.040	C8	Fe1	C10	67.274
C8	Fe1	C11	67.274	C8	C7	C11	108.000
C8	C7	H17	125.592	C8	C9	C10	108.000
C8	C9	H19	125.593	C9	Fe1	C10	40.040
C9	Fe1	C11	67.274	C9	C8	H18	125.592
C9	C10	C11	108.000	C9	C10	H20	125.592
C10	Fe1	C11	40.040	C10	C9	H19	125.592
C10	C11	H21	125.592	C11	C7	H17	125.592
C11	C10	H20	125.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Fe	1.212
2	C	-0.701
3	C	-0.699
4	C	-0.697
5	C	-0.697
6	C	-0.699
7	C	-0.701
8	C	-0.699
9	C	-0.697
10	C	-0.697
11	C	-0.699
12	H	0.577
13	H	0.578
14	H	0.576
15	H	0.576
16	H	0.578
17	H	0.577
18	H	0.578
19	H	0.576
20	H	0.576
21	H	0.578

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

	x	y	z	Total
	-0.006	0.000	0.000	0.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-66.978	0.000	0.000
y	0.000	-66.978	0.000
z	0.000	0.000	-80.639

Traceless
	x	y	z
x	6.830	0.000	0.000
y	0.000	6.830	0.000
z	0.000	0.000	-13.661

Polar
3z²-r²	-27.322
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	16.482	0.000	0.000
y	0.000	16.486	0.000
z	0.000	0.000	20.481

<r²> (average value of r²) Å²

<r²>	375.963
(<r²>)^1/2	19.390

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

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVTZ

States and conformations

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