CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-1651.176131
Energy at 298.15K
HF Energy	-1651.176131
Nuclear repulsion energy	916.100028

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3152	0.05
2	A'	3187	3141	38.75
3	A'	3187	3141	38.88
4	A'	3173	3128	0.00
5	A'	3173	3127	0.06
6	A'	1413	1393	1.91
7	A'	1412	1392	1.91
8	A'	1364	1345	0.00
9	A'	1364	1345	0.00
10	A'	1255	1237	0.00
11	A'	1102	1086	0.00
12	A'	1059	1044	0.00
13	A'	1058	1043	0.00
14	A'	1002	988	16.14
15	A'	1001	986	15.99
16	A'	866	853	0.00
17	A'	866	853	0.01
18	A'	836	824	0.04
19	A'	835	823	0.02
20	A'	828	816	6.93
21	A'	827	815	6.82
22	A'	809	797	0.00
23	A'	576	567	0.01
24	A'	571	563	0.01
25	A'	481	474	23.36
26	A'	480	474	23.41
27	A'	295	290	0.00
28	A'	161	159	1.09
29	A'	158	156	1.07
30	A"	3198	3152	7.95
31	A"	3186	3140	0.00
32	A"	3186	3140	0.01
33	A"	3172	3127	0.00
34	A"	3172	3126	0.00
35	A"	1413	1392	0.00
36	A"	1411	1391	0.00
37	A"	1343	1324	0.00
38	A"	1343	1324	0.00
39	A"	1253	1235	0.00
40	A"	1105	1089	30.03
41	A"	1049	1033	0.00
42	A"	1048	1033	0.00
43	A"	993	979	0.00
44	A"	991	977	0.00
45	A"	860	847	0.00
46	A"	858	845	0.18
47	A"	812	800	2.58
48	A"	810	799	0.00
49	A"	804	793	56.30
50	A"	791	779	1.70
51	A"	786	774	0.00
52	A"	574	565	0.00
53	A"	570	562	0.00
54	A"	458	452	22.79
55	A"	359	353	0.01
56	A"	358	352	0.00
57	A"	11i	11i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36212.6 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 35691.2 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/TZVP

A	B	C
0.07286	0.03581	0.03581

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.001	0.000	0.000
C2	-1.218	0.000	1.654
C3	-0.377	1.158	1.654
C4	0.985	0.716	1.654
C5	0.985	-0.716	1.654
C6	-0.377	-1.158	1.654
C7	-1.218	0.000	-1.654
C8	-0.377	1.158	-1.654
C9	0.985	0.716	-1.654
C10	0.985	-0.716	-1.654
C11	-0.377	-1.158	-1.654
H12	-2.301	0.000	1.630
H13	-0.712	2.188	1.630
H14	1.861	1.352	1.632
H15	1.861	-1.352	1.632
H16	-0.712	-2.188	1.630
H17	-2.301	0.000	-1.630
H18	-0.712	2.188	-1.630
H19	1.861	1.352	-1.632
H20	1.861	-1.352	-1.632
H21	-0.712	-2.188	-1.630

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		2.0548	2.0540	2.0537	2.0537	2.0540	2.0548	2.0540	2.0537	2.0537	2.0540	2.8203	2.8196	2.8200	2.8200	2.8196	2.8203	2.8196	2.8200	2.8200	2.8196
C2	2.0548		1.4319	2.3169	2.3169	1.4319	3.3084	3.6045	4.0388	4.0388	3.6045	1.0827	2.2457	3.3632	3.3632	2.2457	3.4584	3.9785	4.7019	4.7019	3.9785
C3	2.0540	1.4319		1.4320	2.3169	2.3169	3.6045	3.3074	3.6043	4.0383	4.0381	2.2460	1.0827	2.2461	3.3632	3.3629	3.9786	3.4574	3.9797	4.7015	4.7001
C4	2.0537	2.3169	1.4320		1.4319	2.3169	4.0388	3.6043	3.3078	3.6044	4.0383	3.3632	2.2464	1.0828	2.2461	3.3632	4.7007	3.9786	3.4593	3.9798	4.7005
C5	2.0537	2.3169	2.3169	1.4319		1.4320	4.0388	4.0383	3.6044	3.3078	3.6043	3.3632	3.3632	2.2461	1.0828	2.2464	4.7007	4.7005	3.9798	3.4593	3.9786
C6	2.0540	1.4319	2.3169	2.3169	1.4320		3.6045	4.0381	4.0383	3.6043	3.3074	2.2460	3.3629	3.3632	2.2461	1.0827	3.9786	4.7001	4.7015	3.9797	3.4574
C7	2.0548	3.3084	3.6045	4.0388	4.0388	3.6045		1.4319	2.3169	2.3169	1.4319	3.4584	3.9785	4.7019	4.7019	3.9785	1.0827	2.2457	3.3632	3.3632	2.2457
C8	2.0540	3.6045	3.3074	3.6043	4.0383	4.0381	1.4319		1.4320	2.3169	2.3169	3.9786	3.4574	3.9797	4.7015	4.7001	2.2460	1.0827	2.2461	3.3632	3.3629
C9	2.0537	4.0388	3.6043	3.3078	3.6044	4.0383	2.3169	1.4320		1.4319	2.3169	4.7007	3.9786	3.4593	3.9798	4.7005	3.3632	2.2464	1.0828	2.2461	3.3632
C10	2.0537	4.0388	4.0383	3.6044	3.3078	3.6043	2.3169	2.3169	1.4319		1.4320	4.7007	4.7005	3.9798	3.4593	3.9786	3.3632	3.3632	2.2461	1.0828	2.2464
C11	2.0540	3.6045	4.0381	4.0383	3.6043	3.3074	1.4319	2.3169	2.3169	1.4320		3.9786	4.7001	4.7015	3.9797	3.4574	2.2460	3.3629	3.3632	2.2461	1.0827
H12	2.8203	1.0827	2.2460	3.3632	3.3632	2.2460	3.4584	3.9786	4.7007	4.7007	3.9786		2.7039	4.3759	4.3759	2.7039	3.2607	4.2357	5.4580	5.4580	4.2357
H13	2.8196	2.2457	1.0827	2.2464	3.3632	3.3629	3.9785	3.4574	3.9786	4.7005	4.7001	2.7039		2.7049	4.3761	4.3754	4.2357	3.2599	4.2373	5.4578	5.4563
H14	2.8200	3.3632	2.2461	1.0828	2.2461	3.3632	4.7019	3.9797	3.4593	3.9798	4.7015	4.3759	2.7049		2.7046	4.3761	5.4580	4.2373	3.2632	4.2383	5.4578
H15	2.8200	3.3632	3.3632	2.2461	1.0828	2.2461	4.7019	4.7015	3.9798	3.4593	3.9797	4.3759	4.3761	2.7046		2.7049	5.4580	5.4578	4.2383	3.2632	4.2373
H16	2.8196	2.2457	3.3629	3.3632	2.2464	1.0827	3.9785	4.7001	4.7005	3.9786	3.4574	2.7039	4.3754	4.3761	2.7049		4.2357	5.4563	5.4578	4.2373	3.2599
H17	2.8203	3.4584	3.9786	4.7007	4.7007	3.9786	1.0827	2.2460	3.3632	3.3632	2.2460	3.2607	4.2357	5.4580	5.4580	4.2357		2.7039	4.3759	4.3759	2.7039
H18	2.8196	3.9785	3.4574	3.9786	4.7005	4.7001	2.2457	1.0827	2.2464	3.3632	3.3629	4.2357	3.2599	4.2373	5.4578	5.4563	2.7039		2.7049	4.3761	4.3754
H19	2.8200	4.7019	3.9797	3.4593	3.9798	4.7015	3.3632	2.2461	1.0828	2.2461	3.3632	5.4580	4.2373	3.2632	4.2383	5.4578	4.3759	2.7049		2.7046	4.3761
H20	2.8200	4.7019	4.7015	3.9798	3.4593	3.9797	3.3632	3.3632	2.2461	1.0828	2.2461	5.4580	5.4578	4.2383	3.2632	4.2373	4.3759	4.3761	2.7046		2.7049
H21	2.8196	3.9785	4.7001	4.7005	3.9786	3.4574	2.2457	3.3629	3.3632	2.2464	1.0827	4.2357	5.4563	5.4578	4.2373	3.2599	2.7039	4.3754	4.3761	2.7049

picture of ferrocene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	C3	69.576	Fe1	C2	C6	69.576
Fe1	C2	H12	125.121	Fe1	C3	C2	69.633
Fe1	C3	C4	69.587	Fe1	C3	H13	125.124
Fe1	C4	C3	69.608	Fe1	C4	C5	69.598
Fe1	C4	H14	125.177	Fe1	C5	C4	69.598
Fe1	C5	C6	69.608	Fe1	C5	H15	125.177
Fe1	C6	C2	69.633	Fe1	C6	C5	69.587
Fe1	C6	H16	125.124	Fe1	C7	C8	69.576
Fe1	C7	C11	69.576	Fe1	C7	H17	125.121
Fe1	C8	C7	69.633	Fe1	C8	C9	69.587
Fe1	C8	H18	125.124	Fe1	C9	C8	69.608
Fe1	C9	C10	69.598	Fe1	C9	H19	125.177
Fe1	C10	C9	69.598	Fe1	C10	C11	69.608
Fe1	C10	H20	125.177	Fe1	C11	C7	69.633
Fe1	C11	C10	69.587	Fe1	C11	H21	125.124
C2	Fe1	C3	40.792	C2	Fe1	C4	68.658
C2	Fe1	C5	68.658	C2	Fe1	C6	40.792
C2	Fe1	C7	107.234	C2	Fe1	C8	122.632
C2	Fe1	C9	158.872	C2	Fe1	C10	158.872
C2	Fe1	C11	122.632	C2	C3	C4	108.000
C2	C3	H13	125.960	C2	C6	C5	108.000
C2	C6	H16	125.960	C3	Fe1	C4	40.805
C3	Fe1	C5	68.671	C3	Fe1	C6	68.665
C3	Fe1	C7	122.632	C3	Fe1	C8	107.241
C3	Fe1	C9	122.671	C3	Fe1	C10	158.914
C3	Fe1	C11	158.837	C3	C2	C5	71.998
C3	C2	H12	125.990	C3	C4	C5	108.000
C3	C4	H14	125.987	C4	Fe1	C5	40.804
C4	Fe1	C6	68.671	C4	Fe1	C7	158.872
C4	Fe1	C8	122.671	C4	Fe1	C9	107.286
C4	Fe1	C10	122.696	C4	Fe1	C11	158.914
C4	C3	H13	126.020	C4	C5	C6	108.000
C4	C5	H15	125.995	C5	Fe1	C6	40.805
C5	Fe1	C7	158.872	C5	Fe1	C8	158.914
C5	Fe1	C9	122.696	C5	Fe1	C10	107.286
C5	Fe1	C11	122.671	C5	C4	H14	125.995
C5	C6	H16	126.020	C6	Fe1	C7	122.632
C6	Fe1	C8	158.837	C6	Fe1	C9	158.914
C6	Fe1	C10	122.671	C6	Fe1	C11	107.241
C6	C2	H12	125.990	C6	C5	H15	125.987
C7	Fe1	C8	40.792	C7	Fe1	C9	68.658
C7	Fe1	C10	68.658	C7	Fe1	C11	40.792
C7	C8	C9	108.000	C7	C8	H18	125.960
C7	C11	C10	108.000	C7	C11	H21	125.960
C8	Fe1	C9	40.805	C8	Fe1	C10	68.671
C8	Fe1	C11	68.665	C8	C7	C11	107.999
C8	C7	H17	125.990	C8	C9	C10	108.000
C8	C9	H19	125.987	C9	Fe1	C10	40.804
C9	Fe1	C11	68.671	C9	C8	H18	126.020
C9	C10	C11	108.000	C9	C10	H20	125.995
C10	Fe1	C11	40.805	C10	C9	H19	125.995
C10	C11	H21	126.020	C11	C7	H17	125.990
C11	C10	H20	125.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	Fe	-0.114
2	C	-0.087
3	C	-0.087
4	C	-0.087
5	C	-0.087
6	C	-0.087
7	C	-0.087
8	C	-0.087
9	C	-0.087
10	C	-0.087
11	C	-0.087
12	H	0.098
13	H	0.099
14	H	0.099
15	H	0.099
16	H	0.099
17	H	0.098
18	H	0.099
19	H	0.099
20	H	0.099
21	H	0.099

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	-67.455	0.000	0.000
y	0.000	-67.463	0.000
z	0.000	0.000	-80.637

Traceless
	x	y	z
x	6.594	0.000	0.000
y	0.000	6.583	0.000
z	0.000	0.000	-13.178

Polar
3z²-r²	-26.356
x²-y²	0.007
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	16.703	0.000	0.000
y	0.000	16.702	0.000
z	0.000	0.000	22.176

<r²> (average value of r²) Å²

<r²>	377.536
(<r²>)^1/2	19.430

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

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