CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-1650.620690
Energy at 298.15K
HF Energy	-1650.620690
Nuclear repulsion energy	920.597874

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3137	2.32
2	A₁	3279	3124	14.75
3	A₁	3267	3112	1.43
4	A₁	1468	1398	0.92
5	A₁	1426	1359	0.00
6	A₁	1150	1096	0.00
7	A₁	1077	1026	0.00
8	A₁	1030	982	21.06
9	A₁	923	880	0.04
10	A₁	876	834	9.20
11	A₁	856	816	0.00
12	A₁	846	806	0.64
13	A₁	620	590	0.00
14	A₁	505	481	29.46
15	A₁	301	287	0.00
16	A₁	169	161	0.79
17	A₂	3279	3123	0.00
18	A₂	3260	3106	0.00
19	A₂	1468	1398	0.00
20	A₂	1409	1342	0.00
21	A₂	1279	1218	0.00
22	A₂	1069	1019	0.00
23	A₂	1024	976	0.00
24	A₂	927	883	0.00
25	A₂	841	801	0.00
26	A₂	833	794	0.00
27	A₂	614	585	0.00
28	A₂	386	367	0.00
29	A₂	54i	51i	0.00
30	B₁	3279	3124	17.83
31	B₁	3261	3107	0.47
32	B₁	1468	1399	0.95
33	B₁	1428	1361	0.00
34	B₁	1280	1219	0.00
35	B₁	1078	1027	0.00
36	B₁	1031	982	20.92
37	B₁	933	889	0.11
38	B₁	870	829	9.63
39	B₁	856	815	0.05
40	B₁	617	588	0.04
41	B₁	507	483	29.44
42	B₁	165	157	0.94
43	B₂	3292	3136	3.02
44	B₂	3278	3123	0.38
45	B₂	3266	3111	0.00
46	B₂	1468	1398	0.00
47	B₂	1407	1341	0.00
48	B₂	1149	1095	26.72
49	B₂	1069	1018	0.00
50	B₂	1023	975	0.00
51	B₂	917	873	0.23
52	B₂	849	808	59.29
53	B₂	841	802	0.00
54	B₂	832	793	39.68
55	B₂	616	586	0.04
56	B₂	487	464	18.33
57	B₂	381	363	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37535.2 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 35756.0 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 wB97X-D/cc-pVDZ

A	B	C
0.07351	0.03619	0.03619

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	1.892	-1.356
C3	1.290	1.892	-0.419
C4	0.797	1.892	1.097
C5	-0.797	1.892	1.097
C6	-1.290	1.892	-0.419
C7	0.000	-1.892	-1.356
C8	1.290	-1.892	-0.419
C9	0.797	-1.892	1.097
C10	-0.797	-1.892	1.097
C11	-1.290	-1.892	-0.419
H12	0.000	1.743	-2.411
H13	2.293	1.743	-0.745
H14	1.417	1.743	1.951
H15	-1.417	1.743	1.951
H16	-2.293	1.743	-0.745
H17	0.000	-1.743	-2.411
H18	2.293	-1.743	-0.745
H19	1.417	-1.743	1.951
H20	-1.417	-1.743	1.951
H21	-2.293	-1.743	-0.745

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		2.3278	2.3278	2.3278	2.3278	2.3278	2.3278	2.3278	2.3278	2.3278	2.3278	2.9751	2.9751	2.9752	2.9752	2.9751	2.9751	2.9751	2.9752	2.9752	2.9751
C2	2.3278		1.5942	2.5795	2.5795	1.5942	3.7840	4.1061	4.5796	4.5796	4.1061	1.0655	2.3778	3.6008	3.6008	2.3778	3.7849	4.3410	5.1143	5.1143	4.3410
C3	2.3278	1.5942		1.5942	2.5796	2.5796	4.1061	3.7840	4.1061	4.5796	4.5796	2.3778	1.0655	2.3779	3.6008	3.6008	4.3410	3.7849	4.3410	5.1143	5.1143
C4	2.3278	2.5795	1.5942		1.5943	2.5796	4.5796	4.1061	3.7840	4.1062	4.5796	3.6008	2.3778	1.0655	2.3779	3.6008	5.1143	4.3410	3.7849	4.3411	5.1143
C5	2.3278	2.5795	2.5796	1.5943		1.5942	4.5796	4.5796	4.1062	3.7840	4.1061	3.6008	3.6008	2.3779	1.0655	2.3778	5.1143	5.1143	4.3411	3.7849	4.3410
C6	2.3278	1.5942	2.5796	2.5796	1.5942		4.1061	4.5796	4.5796	4.1061	3.7840	2.3778	3.6008	3.6008	2.3779	1.0655	4.3410	5.1143	5.1143	4.3410	3.7849
C7	2.3278	3.7840	4.1061	4.5796	4.5796	4.1061		1.5942	2.5795	2.5795	1.5942	3.7849	4.3410	5.1143	5.1143	4.3410	1.0655	2.3778	3.6008	3.6008	2.3778
C8	2.3278	4.1061	3.7840	4.1061	4.5796	4.5796	1.5942		1.5942	2.5796	2.5796	4.3410	3.7849	4.3410	5.1143	5.1143	2.3778	1.0655	2.3779	3.6008	3.6008
C9	2.3278	4.5796	4.1061	3.7840	4.1062	4.5796	2.5795	1.5942		1.5943	2.5796	5.1143	4.3410	3.7849	4.3411	5.1143	3.6008	2.3778	1.0655	2.3779	3.6008
C10	2.3278	4.5796	4.5796	4.1062	3.7840	4.1061	2.5795	2.5796	1.5943		1.5942	5.1143	5.1143	4.3411	3.7849	4.3410	3.6008	3.6008	2.3779	1.0655	2.3778
C11	2.3278	4.1061	4.5796	4.5796	4.1061	3.7840	1.5942	2.5796	2.5796	1.5942		4.3410	5.1143	5.1143	4.3410	3.7849	2.3778	3.6008	3.6008	2.3779	1.0655
H12	2.9751	1.0655	2.3778	3.6008	3.6008	2.3778	3.7849	4.3410	5.1143	5.1143	4.3410		2.8345	4.5863	4.5863	2.8345	3.4858	4.4928	5.7607	5.7607	4.4928
H13	2.9751	2.3778	1.0655	2.3778	3.6008	3.6008	4.3410	3.7849	4.3410	5.1143	5.1143	2.8345		2.8345	4.5863	4.5863	4.4928	3.4858	4.4928	5.7607	5.7607
H14	2.9752	3.6008	2.3779	1.0655	2.3779	3.6008	5.1143	4.3410	3.7849	4.3411	5.1143	4.5863	2.8345		2.8346	4.5863	5.7607	4.4928	3.4858	4.4929	5.7607
H15	2.9752	3.6008	3.6008	2.3779	1.0655	2.3779	5.1143	5.1143	4.3411	3.7849	4.3410	4.5863	4.5863	2.8346		2.8345	5.7607	5.7607	4.4929	3.4858	4.4928
H16	2.9751	2.3778	3.6008	3.6008	2.3778	1.0655	4.3410	5.1143	5.1143	4.3410	3.7849	2.8345	4.5863	4.5863	2.8345		4.4928	5.7607	5.7607	4.4928	3.4858
H17	2.9751	3.7849	4.3410	5.1143	5.1143	4.3410	1.0655	2.3778	3.6008	3.6008	2.3778	3.4858	4.4928	5.7607	5.7607	4.4928		2.8345	4.5863	4.5863	2.8345
H18	2.9751	4.3410	3.7849	4.3410	5.1143	5.1143	2.3778	1.0655	2.3778	3.6008	3.6008	4.4928	3.4858	4.4928	5.7607	5.7607	2.8345		2.8345	4.5863	4.5863
H19	2.9752	5.1143	4.3410	3.7849	4.3411	5.1143	3.6008	2.3779	1.0655	2.3779	3.6008	5.7607	4.4928	3.4858	4.4929	5.7607	4.5863	2.8345		2.8346	4.5863
H20	2.9752	5.1143	5.1143	4.3411	3.7849	4.3410	3.6008	3.6008	2.3779	1.0655	2.3779	5.7607	5.7607	4.4929	3.4858	4.4928	4.5863	4.5863	2.8346		2.8345
H21	2.9751	4.3410	5.1143	5.1143	4.3410	3.7849	2.3778	3.6008	3.6008	2.3778	1.0655	4.4928	5.7607	5.7607	4.4928	3.4858	2.8345	4.5863	4.5863	2.8345

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.975	Fe1	C2	C6	69.975
Fe1	C2	H12	117.589	Fe1	C3	C2	69.975
Fe1	C3	C4	69.975	Fe1	C3	H13	117.589
Fe1	C4	C3	69.975	Fe1	C4	C5	69.974
Fe1	C4	H14	117.589	Fe1	C5	C4	69.974
Fe1	C5	C6	69.975	Fe1	C5	H15	117.589
Fe1	C6	C2	69.975	Fe1	C6	C5	69.975
Fe1	C6	H16	117.589	Fe1	C7	C8	69.975
Fe1	C7	C11	69.975	Fe1	C7	H17	117.589
Fe1	C8	C7	69.975	Fe1	C8	C9	69.975
Fe1	C8	H18	117.589	Fe1	C9	C8	69.975
Fe1	C9	C10	69.974	Fe1	C9	H19	117.589
Fe1	C10	C9	69.974	Fe1	C10	C11	69.975
Fe1	C10	H20	117.589	Fe1	C11	C7	69.975
Fe1	C11	C10	69.975	Fe1	C11	H21	117.589
C2	Fe1	C3	40.050	C2	Fe1	C4	67.293
C2	Fe1	C5	67.293	C2	Fe1	C6	40.050
C2	Fe1	C7	108.736	C2	Fe1	C8	123.760
C2	Fe1	C9	159.257	C2	Fe1	C10	159.257
C2	Fe1	C11	123.760	C2	C3	C4	108.000
C2	C3	H13	125.592	C2	C6	C5	108.000
C2	C6	H16	125.592	C3	Fe1	C4	40.050
C3	Fe1	C5	67.293	C3	Fe1	C6	67.293
C3	Fe1	C7	123.760	C3	Fe1	C8	108.735
C3	Fe1	C9	123.760	C3	Fe1	C10	159.258
C3	Fe1	C11	159.257	C3	C2	C5	72.001
C3	C2	H12	125.591	C3	C4	C5	107.999
C3	C4	H14	125.592	C4	Fe1	C5	40.051
C4	Fe1	C6	67.293	C4	Fe1	C7	159.257
C4	Fe1	C8	123.760	C4	Fe1	C9	108.736
C4	Fe1	C10	123.761	C4	Fe1	C11	159.258
C4	C3	H13	125.591	C4	C5	C6	107.999
C4	C5	H15	125.591	C5	Fe1	C6	40.050
C5	Fe1	C7	159.257	C5	Fe1	C8	159.258
C5	Fe1	C9	123.761	C5	Fe1	C10	108.736
C5	Fe1	C11	123.760	C5	C4	H14	125.591
C5	C6	H16	125.591	C6	Fe1	C7	123.760
C6	Fe1	C8	159.257	C6	Fe1	C9	159.258
C6	Fe1	C10	123.760	C6	Fe1	C11	108.735
C6	C2	H12	125.591	C6	C5	H15	125.592
C7	Fe1	C8	40.050	C7	Fe1	C9	67.293
C7	Fe1	C10	67.293	C7	Fe1	C11	40.050
C7	C8	C9	108.000	C7	C8	H18	125.592
C7	C11	C10	108.000	C7	C11	H21	125.592
C8	Fe1	C9	40.050	C8	Fe1	C10	67.293
C8	Fe1	C11	67.293	C8	C7	C11	108.001
C8	C7	H17	125.591	C8	C9	C10	107.999
C8	C9	H19	125.592	C9	Fe1	C10	40.051
C9	Fe1	C11	67.293	C9	C8	H18	125.591
C9	C10	C11	107.999	C9	C10	H20	125.591
C10	Fe1	C11	40.050	C10	C9	H19	125.591
C10	C11	H21	125.591	C11	C7	H17	125.591
C11	C10	H20	125.592

Electronic energy levels

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

Number	Element	Mulliken
1	Fe	0.204
2	C	-0.172
3	C	-0.172
4	C	-0.172
5	C	-0.172
6	C	-0.172
7	C	-0.172
8	C	-0.172
9	C	-0.172
10	C	-0.172
11	C	-0.172
12	H	0.152
13	H	0.152
14	H	0.152
15	H	0.152
16	H	0.152
17	H	0.152
18	H	0.152
19	H	0.152
20	H	0.152
21	H	0.152

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	-0.004	0.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-66.934	0.000	0.000
y	0.000	-81.460	0.000
z	0.000	0.000	-66.933

Traceless
	x	y	z
x	7.263	0.000	0.000
y	0.000	-14.527	0.000
z	0.000	0.000	7.264

Polar
3z²-r²	14.528
x²-y²	14.526
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	16.150	0.000	0.000
y	0.000	19.867	0.000
z	0.000	0.000	16.148

<r²> (average value of r²) Å²

<r²>	374.095
(<r²>)^1/2	19.342

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

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