CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-1650.967171
Energy at 298.15K
HF Energy	-1650.967171
Nuclear repulsion energy	908.483771

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3254	3141	0.00
2	A₁'	1133	1094	0.00
3	A₁'	839	810	0.00
4	A₁'	284	274	0.00
5	A₁"	1290	1245	0.00
6	A₁"	30i	29i	0.00
7	A₂'	1292	1247	0.00
8	A₂"	3254	3141	2.01
9	A₂"	1134	1094	25.97
10	A₂"	826	798	99.63
11	A₂"	454	438	8.37
12	E₁'	3242	3130	16.85
12	E₁'	3242	3130	16.85
13	E₁'	1453	1403	1.47
13	E₁'	1453	1403	1.47
14	E₁'	1026	990	21.65
14	E₁'	1026	990	21.65
15	E₁'	856	826	5.20
15	E₁'	856	826	5.20
16	E₁'	470	453	22.54
16	E₁'	470	453	22.55
17	E₁'	167	161	0.59
17	E₁'	167	161	0.59
18	E₁"	3242	3130	0.00
18	E₁"	3242	3130	0.00
19	E₁"	1452	1402	0.00
19	E₁"	1452	1402	0.00
20	E₁"	1018	983	0.00
20	E₁"	1018	983	0.00
21	E₁"	817	789	0.00
21	E₁"	817	789	0.00
22	E₁"	352	340	0.00
22	E₁"	352	340	0.00
23	E₂'	3229	3117	0.00
23	E₂'	3229	3117	0.00
24	E₂'	1391	1343	0.00
24	E₂'	1391	1343	0.00
25	E₂'	1081	1044	0.00
25	E₂'	1081	1044	0.00
26	E₂'	913	882	0.00
26	E₂'	913	882	0.00
27	E₂'	861	831	0.00
27	E₂'	861	831	0.00
28	E₂'	605	584	0.00
28	E₂'	605	584	0.00
29	E₂"	3228	3116	0.00
29	E₂"	3228	3116	0.00
30	E₂"	1372	1324	0.00
30	E₂"	1372	1324	0.00
31	E₂"	1071	1034	0.00
31	E₂"	1071	1034	0.00
32	E₂"	900	869	0.00
32	E₂"	900	869	0.00
33	E₂"	845	816	0.00
33	E₂"	845	816	0.00
34	E₂"	600	579	0.00
34	E₂"	600	579	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37052.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35770.8 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 B3LYP/TZVP

A	B	C
0.07362	0.03457	0.03457

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.212	1.695
C3	1.152	0.374	1.695
C4	0.712	-0.980	1.695
C5	-0.712	-0.980	1.695
C6	-1.152	0.374	1.695
C7	0.000	1.212	-1.695
C8	1.152	0.374	-1.695
C9	0.712	-0.980	-1.695
C10	-0.712	-0.980	-1.695
C11	-1.152	0.374	-1.695
H12	0.000	2.290	1.678
H13	2.178	0.708	1.678
H14	1.346	-1.852	1.678
H15	-1.346	-1.852	1.678
H16	-2.178	0.708	1.678
H17	0.000	2.290	-1.678
H18	2.178	0.708	-1.678
H19	1.346	-1.852	-1.678
H20	-1.346	-1.852	-1.678
H21	-2.178	0.708	-1.678

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		2.0835	2.0835	2.0835	2.0835	2.0835	2.0835	2.0835	2.0835	2.0835	2.0835	2.8387	2.8387	2.8387	2.8387	2.8387	2.8387	2.8387	2.8387	2.8387	2.8387
C2	2.0835		1.4243	2.3046	2.3046	1.4243	3.3901	3.6772	4.0993	4.0993	3.6772	1.0783	2.2353	3.3466	3.3466	2.2353	3.5410	4.0463	4.7514	4.7514	4.0463
C3	2.0835	1.4243		1.4243	2.3046	2.3046	3.6772	3.3901	3.6772	4.0993	4.0993	2.2353	1.0783	2.2353	3.3466	3.3466	4.0463	3.5410	4.0463	4.7514	4.7514
C4	2.0835	2.3046	1.4243		1.4243	2.3046	4.0993	3.6772	3.3901	3.6772	4.0993	3.3466	2.2353	1.0783	2.2353	3.3466	4.7514	4.0463	3.5410	4.0463	4.7514
C5	2.0835	2.3046	2.3046	1.4243		1.4243	4.0993	4.0993	3.6772	3.3901	3.6772	3.3466	3.3466	2.2353	1.0783	2.2353	4.7514	4.7514	4.0463	3.5410	4.0463
C6	2.0835	1.4243	2.3046	2.3046	1.4243		3.6772	4.0993	4.0993	3.6772	3.3901	2.2353	3.3466	3.3466	2.2353	1.0783	4.0463	4.7514	4.7514	4.0463	3.5410
C7	2.0835	3.3901	3.6772	4.0993	4.0993	3.6772		1.4243	2.3046	2.3046	1.4243	3.5410	4.0463	4.7514	4.7514	4.0463	1.0783	2.2353	3.3466	3.3466	2.2353
C8	2.0835	3.6772	3.3901	3.6772	4.0993	4.0993	1.4243		1.4243	2.3046	2.3046	4.0463	3.5410	4.0463	4.7514	4.7514	2.2353	1.0783	2.2353	3.3466	3.3466
C9	2.0835	4.0993	3.6772	3.3901	3.6772	4.0993	2.3046	1.4243		1.4243	2.3046	4.7514	4.0463	3.5410	4.0463	4.7514	3.3466	2.2353	1.0783	2.2353	3.3466
C10	2.0835	4.0993	4.0993	3.6772	3.3901	3.6772	2.3046	2.3046	1.4243		1.4243	4.7514	4.7514	4.0463	3.5410	4.0463	3.3466	3.3466	2.2353	1.0783	2.2353
C11	2.0835	3.6772	4.0993	4.0993	3.6772	3.3901	1.4243	2.3046	2.3046	1.4243		4.0463	4.7514	4.7514	4.0463	3.5410	2.2353	3.3466	3.3466	2.2353	1.0783
H12	2.8387	1.0783	2.2353	3.3466	3.3466	2.2353	3.5410	4.0463	4.7514	4.7514	4.0463		2.6918	4.3554	4.3554	2.6918	3.3556	4.3018	5.4981	5.4981	4.3018
H13	2.8387	2.2353	1.0783	2.2353	3.3466	3.3466	4.0463	3.5410	4.0463	4.7514	4.7514	2.6918		2.6918	4.3554	4.3554	4.3018	3.3556	4.3018	5.4981	5.4981
H14	2.8387	3.3466	2.2353	1.0783	2.2353	3.3466	4.7514	4.0463	3.5410	4.0463	4.7514	4.3554	2.6918		2.6918	4.3554	5.4981	4.3018	3.3556	4.3018	5.4981
H15	2.8387	3.3466	3.3466	2.2353	1.0783	2.2353	4.7514	4.7514	4.0463	3.5410	4.0463	4.3554	4.3554	2.6918		2.6918	5.4981	5.4981	4.3018	3.3556	4.3018
H16	2.8387	2.2353	3.3466	3.3466	2.2353	1.0783	4.0463	4.7514	4.7514	4.0463	3.5410	2.6918	4.3554	4.3554	2.6918		4.3018	5.4981	5.4981	4.3018	3.3556
H17	2.8387	3.5410	4.0463	4.7514	4.7514	4.0463	1.0783	2.2353	3.3466	3.3466	2.2353	3.3556	4.3018	5.4981	5.4981	4.3018		2.6918	4.3554	4.3554	2.6918
H18	2.8387	4.0463	3.5410	4.0463	4.7514	4.7514	2.2353	1.0783	2.2353	3.3466	3.3466	4.3018	3.3556	4.3018	5.4981	5.4981	2.6918		2.6918	4.3554	4.3554
H19	2.8387	4.7514	4.0463	3.5410	4.0463	4.7514	3.3466	2.2353	1.0783	2.2353	3.3466	5.4981	4.3018	3.3556	4.3018	5.4981	4.3554	2.6918		2.6918	4.3554
H20	2.8387	4.7514	4.7514	4.0463	3.5410	4.0463	3.3466	3.3466	2.2353	1.0783	2.2353	5.4981	5.4981	4.3018	3.3556	4.3018	4.3554	4.3554	2.6918		2.6918
H21	2.8387	4.0463	4.7514	4.7514	4.0463	3.5410	2.2353	3.3466	3.3466	2.2353	1.0783	4.3018	5.4981	5.4981	4.3018	3.3556	2.6918	4.3554	4.3554	2.6918

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	70.014	Fe1	C2	C6	70.014
Fe1	C2	H12	124.638	Fe1	C3	C2	70.014
Fe1	C3	C4	70.014	Fe1	C3	H13	124.638
Fe1	C4	C3	70.014	Fe1	C4	C5	70.014
Fe1	C4	H14	124.638	Fe1	C5	C4	70.014
Fe1	C5	C6	70.014	Fe1	C5	H15	124.638
Fe1	C6	C2	70.014	Fe1	C6	C5	70.014
Fe1	C6	H16	124.638	Fe1	C7	C8	70.014
Fe1	C7	C11	70.014	Fe1	C7	H17	124.638
Fe1	C8	C7	70.014	Fe1	C8	C9	70.014
Fe1	C8	H18	124.638	Fe1	C9	C8	70.014
Fe1	C9	C10	70.014	Fe1	C9	H19	124.638
Fe1	C10	C9	70.014	Fe1	C10	C11	70.014
Fe1	C10	H20	124.638	Fe1	C11	C7	70.014
Fe1	C11	C10	70.014	Fe1	C11	H21	124.638
C2	Fe1	C3	39.973	C2	Fe1	C4	67.152
C2	Fe1	C5	67.152	C2	Fe1	C6	39.973
C2	Fe1	C7	108.888	C2	Fe1	C8	123.874
C2	Fe1	C9	159.296	C2	Fe1	C10	159.296
C2	Fe1	C11	123.874	C2	C3	C4	108.000
C2	C3	H13	125.995	C2	C6	C5	108.000
C2	C6	H16	125.995	C3	Fe1	C4	39.973
C3	Fe1	C5	67.152	C3	Fe1	C6	67.152
C3	Fe1	C7	123.874	C3	Fe1	C8	108.888
C3	Fe1	C9	123.874	C3	Fe1	C10	159.296
C3	Fe1	C11	159.296	C3	C2	C5	72.000
C3	C2	H12	125.995	C3	C4	C5	108.000
C3	C4	H14	125.995	C4	Fe1	C5	39.973
C4	Fe1	C6	67.152	C4	Fe1	C7	159.296
C4	Fe1	C8	123.874	C4	Fe1	C9	108.888
C4	Fe1	C10	123.874	C4	Fe1	C11	159.296
C4	C3	H13	125.995	C4	C5	C6	108.000
C4	C5	H15	125.995	C5	Fe1	C6	39.973
C5	Fe1	C7	159.296	C5	Fe1	C8	159.296
C5	Fe1	C9	123.874	C5	Fe1	C10	108.888
C5	Fe1	C11	123.874	C5	C4	H14	125.995
C5	C6	H16	125.995	C6	Fe1	C7	123.874
C6	Fe1	C8	159.296	C6	Fe1	C9	159.296
C6	Fe1	C10	123.874	C6	Fe1	C11	108.888
C6	C2	H12	125.995	C6	C5	H15	125.995
C7	Fe1	C8	39.973	C7	Fe1	C9	67.152
C7	Fe1	C10	67.152	C7	Fe1	C11	39.973
C7	C8	C9	108.000	C7	C8	H18	125.995
C7	C11	C10	108.000	C7	C11	H21	125.995
C8	Fe1	C9	39.973	C8	Fe1	C10	67.152
C8	Fe1	C11	67.152	C8	C7	C11	108.000
C8	C7	H17	125.995	C8	C9	C10	108.000
C8	C9	H19	125.995	C9	Fe1	C10	39.973
C9	Fe1	C11	67.152	C9	C8	H18	125.995
C9	C10	C11	108.000	C9	C10	H20	125.995
C10	Fe1	C11	39.973	C10	C9	H19	125.995
C10	C11	H21	125.995	C11	C7	H17	125.995
C11	C10	H20	125.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	Fe	-0.070
2	C	-0.115
3	C	-0.115
4	C	-0.115
5	C	-0.115
6	C	-0.115
7	C	-0.115
8	C	-0.115
9	C	-0.115
10	C	-0.115
11	C	-0.115
12	H	0.122
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122
21	H	0.122

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	-67.807	0.000	0.000
y	0.000	-67.807	0.000
z	0.000	0.000	-81.466

Traceless
	x	y	z
x	6.830	0.000	0.000
y	0.000	6.830	0.000
z	0.000	0.000	-13.660

Polar
3z²-r²	-27.320
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	16.389	0.000	0.000
y	0.000	16.387	0.000
z	0.000	0.000	20.944

<r²> (average value of r²) Å²

<r²>	386.244
(<r²>)^1/2	19.653

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

using model chemistry: B3LYP/TZVP

States and conformations

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

using model chemistry: B3LYP/TZVP

States and conformations

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