CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-1650.912191
Energy at 298.15K
HF Energy	-1650.912191
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3142	0.35
2	A'	3195	3132	47.26
3	A'	3194	3131	46.85
4	A'	3181	3118	0.03
5	A'	3179	3117	0.24
6	A'	1430	1402	1.98
7	A'	1429	1401	1.99
8	A'	1389	1361	0.00
9	A'	1388	1361	0.00
10	A'	1262	1238	0.00
11	A'	1110	1088	0.00
12	A'	1065	1044	0.00
13	A'	1064	1044	0.00
14	A'	1013	993	14.36
15	A'	1012	992	14.29
16	A'	864	847	0.02
17	A'	861	844	0.00
18	A'	847	830	3.34
19	A'	843	826	3.28
20	A'	838	822	0.03
21	A'	837	820	0.10
22	A'	826	810	0.01
23	A'	567	556	0.03
24	A'	563	552	0.00
25	A'	516	506	18.66
26	A'	516	506	18.63
27	A'	319	313	0.00
28	A'	170	167	0.88
29	A'	165	162	0.85
30	A"	3204	3141	9.52
31	A"	3194	3131	0.00
32	A"	3193	3131	0.08
33	A"	3179	3117	0.00
34	A"	3178	3115	0.00
35	A"	1429	1401	0.00
36	A"	1428	1400	0.00
37	A"	1367	1341	0.00
38	A"	1367	1341	0.00
39	A"	1261	1236	0.00
40	A"	1111	1090	27.60
41	A"	1057	1036	0.00
42	A"	1055	1035	0.00
43	A"	1003	983	0.00
44	A"	1001	982	0.00
45	A"	860	843	0.00
46	A"	856	839	0.38
47	A"	822	806	34.75
48	A"	812	796	0.42
49	A"	811	795	0.00
50	A"	797	781	0.72
51	A"	791	776	0.00
52	A"	570	558	0.00
53	A"	567	555	0.00
54	A"	474	465	37.57
55	A"	378	371	0.01
56	A"	376	369	0.00
57	A"	19i	18i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36484.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35769.5 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 B97D3/6-31G*

A	B	C
0.07248	0.03687	0.03687

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	-1.221	0.000	1.620
C3	-0.377	1.161	1.620
C4	0.988	0.718	1.619
C5	0.988	-0.718	1.619
C6	-0.377	-1.161	1.620
C7	-1.221	0.000	-1.620
C8	-0.377	1.161	-1.620
C9	0.988	0.718	-1.619
C10	0.988	-0.718	-1.619
C11	-0.377	-1.161	-1.620
H12	-2.308	0.000	1.607
H13	-0.714	2.195	1.607
H14	1.867	1.356	1.607
H15	1.867	-1.356	1.607
H16	-0.714	-2.195	1.607
H17	-2.308	0.000	-1.607
H18	-0.714	2.195	-1.607
H19	1.867	1.356	-1.607
H20	1.867	-1.356	-1.607
H21	-0.714	-2.195	-1.607

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		2.0290	2.0288	2.0279	2.0279	2.0288	2.0290	2.0288	2.0279	2.0279	2.0288	2.8123	2.8123	2.8118	2.8118	2.8123	2.8123	2.8123	2.8118	2.8118	2.8123
C2	2.0290		1.4355	2.3226	2.3226	1.4355	3.2403	3.5440	3.9860	3.9860	3.5440	1.0867	2.2526	3.3729	3.3729	2.2526	3.4049	3.9356	4.6680	4.6680	3.9356
C3	2.0288	1.4355		1.4355	2.3226	2.3226	3.5440	3.2402	3.5432	3.9860	3.9867	2.2528	1.0867	2.2529	3.3729	3.3728	3.9354	3.4052	3.9356	4.6680	4.6680
C4	2.0279	2.3226	1.4355		1.4354	2.3226	3.9860	3.5432	3.2386	3.5425	3.9860	3.3729	2.2531	1.0867	2.2528	3.3729	4.6673	3.9352	3.4044	3.9349	4.6675
C5	2.0279	2.3226	2.3226	1.4354		1.4355	3.9860	3.9860	3.5425	3.2386	3.5432	3.3729	3.3729	2.2528	1.0867	2.2531	4.6673	4.6675	3.9349	3.4044	3.9352
C6	2.0288	1.4355	2.3226	2.3226	1.4355		3.5440	3.9867	3.9860	3.5432	3.2402	2.2528	3.3728	3.3729	2.2529	1.0867	3.9354	4.6680	4.6680	3.9356	3.4052
C7	2.0290	3.2403	3.5440	3.9860	3.9860	3.5440		1.4355	2.3226	2.3226	1.4355	3.4049	3.9356	4.6680	4.6680	3.9356	1.0867	2.2526	3.3729	3.3729	2.2526
C8	2.0288	3.5440	3.2402	3.5432	3.9860	3.9867	1.4355		1.4355	2.3226	2.3226	3.9354	3.4052	3.9356	4.6680	4.6680	2.2528	1.0867	2.2529	3.3729	3.3728
C9	2.0279	3.9860	3.5432	3.2386	3.5425	3.9860	2.3226	1.4355		1.4354	2.3226	4.6673	3.9352	3.4044	3.9349	4.6675	3.3729	2.2531	1.0867	2.2528	3.3729
C10	2.0279	3.9860	3.9860	3.5425	3.2386	3.5432	2.3226	2.3226	1.4354		1.4355	4.6673	4.6675	3.9349	3.4044	3.9352	3.3729	3.3729	2.2528	1.0867	2.2531
C11	2.0288	3.5440	3.9867	3.9860	3.5432	3.2402	1.4355	2.3226	2.3226	1.4355		3.9354	4.6680	4.6680	3.9356	3.4052	2.2528	3.3728	3.3729	2.2529	1.0867
H12	2.8123	1.0867	2.2528	3.3729	3.3729	2.2528	3.4049	3.9354	4.6673	4.6673	3.9354		2.7125	4.3896	4.3896	2.7125	3.2134	4.2055	5.4402	5.4402	4.2055
H13	2.8123	2.2526	1.0867	2.2531	3.3729	3.3728	3.9356	3.4052	3.9352	4.6675	4.6680	2.7125		2.7134	4.3897	4.3892	4.2055	3.2141	4.2062	5.4405	5.4402
H14	2.8118	3.3729	2.2529	1.0867	2.2528	3.3729	4.6680	3.9356	3.4044	3.9349	4.6680	4.3896	2.7134		2.7128	4.3897	5.4402	4.2062	3.2139	4.2057	5.4405
H15	2.8118	3.3729	3.3729	2.2528	1.0867	2.2529	4.6680	4.6680	3.9349	3.4044	3.9356	4.3896	4.3897	2.7128		2.7134	5.4402	5.4405	4.2057	3.2139	4.2062
H16	2.8123	2.2526	3.3728	3.3729	2.2531	1.0867	3.9356	4.6680	4.6675	3.9352	3.4052	2.7125	4.3892	4.3897	2.7134		4.2055	5.4402	5.4405	4.2062	3.2141
H17	2.8123	3.4049	3.9354	4.6673	4.6673	3.9354	1.0867	2.2528	3.3729	3.3729	2.2528	3.2134	4.2055	5.4402	5.4402	4.2055		2.7125	4.3896	4.3896	2.7125
H18	2.8123	3.9356	3.4052	3.9352	4.6675	4.6680	2.2526	1.0867	2.2531	3.3729	3.3728	4.2055	3.2141	4.2062	5.4405	5.4402	2.7125		2.7134	4.3897	4.3892
H19	2.8118	4.6680	3.9356	3.4044	3.9349	4.6680	3.3729	2.2529	1.0867	2.2528	3.3729	5.4402	4.2062	3.2139	4.2057	5.4405	4.3896	2.7134		2.7128	4.3897
H20	2.8118	4.6680	4.6680	3.9349	3.4044	3.9356	3.3729	3.3729	2.2528	1.0867	2.2529	5.4402	5.4405	4.2057	3.2139	4.2062	4.3896	4.3897	2.7128		2.7134
H21	2.8123	3.9356	4.6680	4.6675	3.9352	3.4052	2.2526	3.3728	3.3729	2.2531	1.0867	4.2055	5.4402	5.4405	4.2062	3.2141	2.7125	4.3892	4.3897	2.7134

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.946	Fe1	C2	C6	69.946
Fe1	C2	H12	117.682	Fe1	C3	C2	69.946
Fe1	C3	C4	69.946	Fe1	C3	H13	117.683
Fe1	C4	C3	69.946	Fe1	C4	C5	69.946
Fe1	C4	H14	117.680	Fe1	C5	C4	69.946
Fe1	C5	C6	69.946	Fe1	C5	H15	117.680
Fe1	C6	C2	69.946	Fe1	C6	C5	69.946
Fe1	C6	H16	117.683	Fe1	C7	C8	69.946
Fe1	C7	C11	69.946	Fe1	C7	H17	117.682
Fe1	C8	C7	69.946	Fe1	C8	C9	69.946
Fe1	C8	H18	117.683	Fe1	C9	C8	69.946
Fe1	C9	C10	69.946	Fe1	C9	H19	117.680
Fe1	C10	C9	69.946	Fe1	C10	C11	69.946
Fe1	C10	H20	117.680	Fe1	C11	C7	69.946
Fe1	C11	C10	69.946	Fe1	C11	H21	117.683
C2	Fe1	C3	40.108	C2	Fe1	C4	67.399
C2	Fe1	C5	67.399	C2	Fe1	C6	40.108
C2	Fe1	C7	108.622	C2	Fe1	C8	123.676
C2	Fe1	C9	159.228	C2	Fe1	C10	159.228
C2	Fe1	C11	123.676	C2	C3	C4	108.001
C2	C3	H13	125.595	C2	C6	C5	108.001
C2	C6	H16	125.595	C3	Fe1	C4	40.108
C3	Fe1	C5	67.398	C3	Fe1	C6	67.398
C3	Fe1	C7	123.676	C3	Fe1	C8	108.622
C3	Fe1	C9	123.676	C3	Fe1	C10	159.228
C3	Fe1	C11	159.229	C3	C2	C5	72.000
C3	C2	H12	125.596	C3	C4	C5	108.000
C3	C4	H14	125.595	C4	Fe1	C5	40.108
C4	Fe1	C6	67.398	C4	Fe1	C7	159.228
C4	Fe1	C8	123.676	C4	Fe1	C9	108.622
C4	Fe1	C10	123.675	C4	Fe1	C11	159.228
C4	C3	H13	125.595	C4	C5	C6	108.000
C4	C5	H15	125.595	C5	Fe1	C6	40.108
C5	Fe1	C7	159.228	C5	Fe1	C8	159.228
C5	Fe1	C9	123.675	C5	Fe1	C10	108.622
C5	Fe1	C11	123.676	C5	C4	H14	125.595
C5	C6	H16	125.595	C6	Fe1	C7	123.676
C6	Fe1	C8	159.229	C6	Fe1	C9	159.228
C6	Fe1	C10	123.676	C6	Fe1	C11	108.622
C6	C2	H12	125.596	C6	C5	H15	125.595
C7	Fe1	C8	40.108	C7	Fe1	C9	67.399
C7	Fe1	C10	67.399	C7	Fe1	C11	40.108
C7	C8	C9	108.001	C7	C8	H18	125.595
C7	C11	C10	108.001	C7	C11	H21	125.595
C8	Fe1	C9	40.108	C8	Fe1	C10	67.398
C8	Fe1	C11	67.398	C8	C7	C11	107.999
C8	C7	H17	125.596	C8	C9	C10	108.000
C8	C9	H19	125.595	C9	Fe1	C10	40.108
C9	Fe1	C11	67.398	C9	C8	H18	125.595
C9	C10	C11	108.000	C9	C10	H20	125.595
C10	Fe1	C11	40.108	C10	C9	H19	125.595
C10	C11	H21	125.595	C11	C7	H17	125.596
C11	C10	H20	125.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	Fe	0.500
2	C	-0.204
3	C	-0.203
4	C	-0.204
5	C	-0.204
6	C	-0.203
7	C	-0.204
8	C	-0.203
9	C	-0.204
10	C	-0.204
11	C	-0.203
12	H	0.154
13	H	0.154
14	H	0.154
15	H	0.154
16	H	0.154
17	H	0.154
18	H	0.154
19	H	0.154
20	H	0.154
21	H	0.154

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

	x	y	z	Total
	-0.003	0.000	0.000	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-66.736	0.000	0.000
y	0.000	-66.742	0.000
z	0.000	0.000	-79.714

Traceless
	x	y	z
x	6.492	0.000	0.000
y	0.000	6.483	0.000
z	0.000	0.000	-12.975

Polar
3z²-r²	-25.949
x²-y²	0.006
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	15.334	0.000	0.000
y	0.000	15.333	0.000
z	0.000	0.000	18.733

<r²> (average value of r²) Å²

<r²>	370.349
(<r²>)^1/2	19.244

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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