CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-1642.386278
Energy at 298.15K
HF Energy	-1642.386278
Nuclear repulsion energy	900.147386

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3314	3139	0.00
2	A₁'	1146	1085	0.00
3	A₁'	834	790	0.00
4	A₁'	294	278	0.00
5	A₁"	1316	1247	0.00
6	A₁"	46i	43i	0.00
7	A₂'	1318	1248	0.00
8	A₂"	3314	3139	0.82
9	A₂"	1141	1081	1.27
10	A₂"	805	763	251.58
11	A₂"	462	438	12.45
12	E₁'	3298	3124	0.09
12	E₁'	3298	3124	0.08
13	E₁'	1464	1387	7.02
13	E₁'	1464	1387	7.18
14	E₁'	1043	988	29.45
14	E₁'	1043	988	29.41
15	E₁'	856	811	1.40
15	E₁'	856	811	1.41
16	E₁'	488	462	16.78
16	E₁'	488	462	16.88
17	E₁'	152	144	0.09
17	E₁'	152	144	0.08
18	E₁"	3298	3123	0.00
18	E₁"	3298	3123	0.00
19	E₁"	1463	1385	0.00
19	E₁"	1463	1385	0.00
20	E₁"	1035	980	0.00
20	E₁"	1035	980	0.00
21	E₁"	811	768	0.00
21	E₁"	811	768	0.00
22	E₁"	367	348	0.00
22	E₁"	367	348	0.00
23	E₂'	3285	3111	0.00
23	E₂'	3285	3111	0.00
24	E₂'	1387	1313	0.00
24	E₂'	1387	1313	0.00
25	E₂'	1108	1049	0.00
25	E₂'	1108	1049	0.00
26	E₂'	910	862	0.00
26	E₂'	910	862	0.00
27	E₂'	892	845	0.00
27	E₂'	892	845	0.00
28	E₂'	603	571	0.00
28	E₂'	603	571	0.00
29	E₂"	3284	3110	0.00
29	E₂"	3284	3110	0.00
30	E₂"	1368	1296	0.00
30	E₂"	1368	1296	0.00
31	E₂"	1101	1042	0.00
31	E₂"	1101	1042	0.00
32	E₂"	895	848	0.00
32	E₂"	895	848	0.00
33	E₂"	879	833	0.00
33	E₂"	879	833	0.00
34	E₂"	600	569	0.00
34	E₂"	600	569	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37532.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35551.0 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 M06-2X/3-21G*

A	B	C
0.07290	0.03372	0.03372

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.218	1.716
C3	1.159	0.377	1.716
C4	0.716	-0.986	1.716
C5	-0.716	-0.986	1.716
C6	-1.159	0.377	1.716
C7	0.000	1.218	-1.716
C8	1.159	0.377	-1.716
C9	0.716	-0.986	-1.716
C10	-0.716	-0.986	-1.716
C11	-1.159	0.377	-1.716
H12	0.000	2.295	1.747
H13	2.183	0.709	1.747
H14	1.349	-1.857	1.747
H15	-1.349	-1.857	1.747
H16	-2.183	0.709	1.747
H17	0.000	2.295	-1.747
H18	2.183	0.709	-1.747
H19	1.349	-1.857	-1.747
H20	-1.349	-1.857	-1.747
H21	-2.183	0.709	-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		2.1049	2.1049	2.1049	2.1049	2.1049	2.1049	2.1049	2.1049	2.1049	2.1049	2.8840	2.8840	2.8840	2.8840	2.8840	2.8840	2.8840	2.8840	2.8840	2.8840
C2	2.1049		1.4324	2.3177	2.3177	1.4324	3.4328	3.7197	4.1420	4.1420	3.7197	1.0768	2.2414	3.3581	3.3581	2.2414	3.6266	4.1251	4.8238	4.8238	4.1251
C3	2.1049	1.4324		1.4324	2.3177	2.3177	3.7197	3.4328	3.7197	4.1420	4.1420	2.2414	1.0768	2.2414	3.3581	3.3581	4.1251	3.6266	4.1251	4.8238	4.8238
C4	2.1049	2.3177	1.4324		1.4324	2.3177	4.1420	3.7197	3.4328	3.7197	4.1420	3.3581	2.2414	1.0768	2.2414	3.3581	4.8238	4.1251	3.6266	4.1251	4.8238
C5	2.1049	2.3177	2.3177	1.4324		1.4324	4.1420	4.1420	3.7197	3.4328	3.7197	3.3581	3.3581	2.2414	1.0768	2.2414	4.8238	4.8238	4.1251	3.6266	4.1251
C6	2.1049	1.4324	2.3177	2.3177	1.4324		3.7197	4.1420	4.1420	3.7197	3.4328	2.2414	3.3581	3.3581	2.2414	1.0768	4.1251	4.8238	4.8238	4.1251	3.6266
C7	2.1049	3.4328	3.7197	4.1420	4.1420	3.7197		1.4324	2.3177	2.3177	1.4324	3.6266	4.1251	4.8238	4.8238	4.1251	1.0768	2.2414	3.3581	3.3581	2.2414
C8	2.1049	3.7197	3.4328	3.7197	4.1420	4.1420	1.4324		1.4324	2.3177	2.3177	4.1251	3.6266	4.1251	4.8238	4.8238	2.2414	1.0768	2.2414	3.3581	3.3581
C9	2.1049	4.1420	3.7197	3.4328	3.7197	4.1420	2.3177	1.4324		1.4324	2.3177	4.8238	4.1251	3.6266	4.1251	4.8238	3.3581	2.2414	1.0768	2.2414	3.3581
C10	2.1049	4.1420	4.1420	3.7197	3.4328	3.7197	2.3177	2.3177	1.4324		1.4324	4.8238	4.8238	4.1251	3.6266	4.1251	3.3581	3.3581	2.2414	1.0768	2.2414
C11	2.1049	3.7197	4.1420	4.1420	3.7197	3.4328	1.4324	2.3177	2.3177	1.4324		4.1251	4.8238	4.8238	4.1251	3.6266	2.2414	3.3581	3.3581	2.2414	1.0768
H12	2.8840	1.0768	2.2414	3.3581	3.3581	2.2414	3.6266	4.1251	4.8238	4.8238	4.1251		2.6978	4.3651	4.3651	2.6978	3.4934	4.4139	5.5909	5.5909	4.4139
H13	2.8840	2.2414	1.0768	2.2414	3.3581	3.3581	4.1251	3.6266	4.1251	4.8238	4.8238	2.6978		2.6978	4.3651	4.3651	4.4139	3.4934	4.4139	5.5909	5.5909
H14	2.8840	3.3581	2.2414	1.0768	2.2414	3.3581	4.8238	4.1251	3.6266	4.1251	4.8238	4.3651	2.6978		2.6978	4.3651	5.5909	4.4139	3.4934	4.4139	5.5909
H15	2.8840	3.3581	3.3581	2.2414	1.0768	2.2414	4.8238	4.8238	4.1251	3.6266	4.1251	4.3651	4.3651	2.6978		2.6978	5.5909	5.5909	4.4139	3.4934	4.4139
H16	2.8840	2.2414	3.3581	3.3581	2.2414	1.0768	4.1251	4.8238	4.8238	4.1251	3.6266	2.6978	4.3651	4.3651	2.6978		4.4139	5.5909	5.5909	4.4139	3.4934
H17	2.8840	3.6266	4.1251	4.8238	4.8238	4.1251	1.0768	2.2414	3.3581	3.3581	2.2414	3.4934	4.4139	5.5909	5.5909	4.4139		2.6978	4.3651	4.3651	2.6978
H18	2.8840	4.1251	3.6266	4.1251	4.8238	4.8238	2.2414	1.0768	2.2414	3.3581	3.3581	4.4139	3.4934	4.4139	5.5909	5.5909	2.6978		2.6978	4.3651	4.3651
H19	2.8840	4.8238	4.1251	3.6266	4.1251	4.8238	3.3581	2.2414	1.0768	2.2414	3.3581	5.5909	4.4139	3.4934	4.4139	5.5909	4.3651	2.6978		2.6978	4.3651
H20	2.8840	4.8238	4.8238	4.1251	3.6266	4.1251	3.3581	3.3581	2.2414	1.0768	2.2414	5.5909	5.5909	4.4139	3.4934	4.4139	4.3651	4.3651	2.6978		2.6978
H21	2.8840	4.1251	4.8238	4.8238	4.1251	3.6266	2.2414	3.3581	3.3581	2.2414	1.0768	4.4139	5.5909	5.5909	4.4139	3.4934	2.6978	4.3651	4.3651	2.6978

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	70.108	Fe1	C2	C6	70.108
Fe1	C2	H12	126.983	Fe1	C3	C2	70.108
Fe1	C3	C4	70.108	Fe1	C3	H13	126.983
Fe1	C4	C3	70.108	Fe1	C4	C5	70.108
Fe1	C4	H14	126.983	Fe1	C5	C4	70.108
Fe1	C5	C6	70.108	Fe1	C5	H15	126.983
Fe1	C6	C2	70.108	Fe1	C6	C5	70.108
Fe1	C6	H16	126.983	Fe1	C7	C8	70.108
Fe1	C7	C11	70.108	Fe1	C7	H17	126.983
Fe1	C8	C7	70.108	Fe1	C8	C9	70.108
Fe1	C8	H18	126.983	Fe1	C9	C8	70.108
Fe1	C9	C10	70.108	Fe1	C9	H19	126.983
Fe1	C10	C9	70.108	Fe1	C10	C11	70.108
Fe1	C10	H20	126.983	Fe1	C11	C7	70.108
Fe1	C11	C10	70.108	Fe1	C11	H21	126.983
C2	Fe1	C3	39.784	C2	Fe1	C4	66.807
C2	Fe1	C5	66.807	C2	Fe1	C6	39.784
C2	Fe1	C7	109.258	C2	Fe1	C8	124.150
C2	Fe1	C9	159.391	C2	Fe1	C10	159.391
C2	Fe1	C11	124.150	C2	C3	C4	108.000
C2	C3	H13	125.984	C2	C6	C5	108.000
C2	C6	H16	125.984	C3	Fe1	C4	39.784
C3	Fe1	C5	66.807	C3	Fe1	C6	66.807
C3	Fe1	C7	124.150	C3	Fe1	C8	109.258
C3	Fe1	C9	124.150	C3	Fe1	C10	159.391
C3	Fe1	C11	159.391	C3	C2	C5	72.000
C3	C2	H12	125.984	C3	C4	C5	108.000
C3	C4	H14	125.984	C4	Fe1	C5	39.784
C4	Fe1	C6	66.807	C4	Fe1	C7	159.391
C4	Fe1	C8	124.150	C4	Fe1	C9	109.258
C4	Fe1	C10	124.150	C4	Fe1	C11	159.391
C4	C3	H13	125.984	C4	C5	C6	108.000
C4	C5	H15	125.984	C5	Fe1	C6	39.784
C5	Fe1	C7	159.391	C5	Fe1	C8	159.391
C5	Fe1	C9	124.150	C5	Fe1	C10	109.258
C5	Fe1	C11	124.150	C5	C4	H14	125.984
C5	C6	H16	125.984	C6	Fe1	C7	124.150
C6	Fe1	C8	159.391	C6	Fe1	C9	159.391
C6	Fe1	C10	124.150	C6	Fe1	C11	109.258
C6	C2	H12	125.984	C6	C5	H15	125.984
C7	Fe1	C8	39.784	C7	Fe1	C9	66.807
C7	Fe1	C10	66.807	C7	Fe1	C11	39.784
C7	C8	C9	108.000	C7	C8	H18	125.984
C7	C11	C10	108.000	C7	C11	H21	125.984
C8	Fe1	C9	39.784	C8	Fe1	C10	66.807
C8	Fe1	C11	66.807	C8	C7	C11	108.000
C8	C7	H17	125.984	C8	C9	C10	108.000
C8	C9	H19	125.984	C9	Fe1	C10	39.784
C9	Fe1	C11	66.807	C9	C8	H18	125.984
C9	C10	C11	108.000	C9	C10	H20	125.984
C10	Fe1	C11	39.784	C10	C9	H19	125.984
C10	C11	H21	125.984	C11	C7	H17	125.984
C11	C10	H20	125.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	Fe	1.393
2	C	-0.374
3	C	-0.374
4	C	-0.374
5	C	-0.374
6	C	-0.374
7	C	-0.374
8	C	-0.374
9	C	-0.374
10	C	-0.374
11	C	-0.374
12	H	0.235
13	H	0.235
14	H	0.235
15	H	0.235
16	H	0.235
17	H	0.235
18	H	0.235
19	H	0.235
20	H	0.235
21	H	0.235

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	-67.990	0.000	0.000
y	0.000	-67.990	0.000
z	0.000	0.000	-86.715

Traceless
	x	y	z
x	9.363	0.000	0.000
y	0.000	9.363	0.000
z	0.000	0.000	-18.726

Polar
3z²-r²	-37.452
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	14.298	0.000	0.000
y	0.000	14.321	0.000
z	0.000	0.000	14.606

<r²> (average value of r²) Å²

<r²>	395.387
(<r²>)^1/2	19.884

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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