CCCBDB listing of experimental data page 2

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Bond Type	Count
C-Fe	10
C:C	10
H-C	10

Atom 1	Atom 2
Fe1	C2
Fe1	C3
Fe1	C4
Fe1	C5
Fe1	C6
Fe1	C7
Fe1	C8
Fe1	C9
Fe1	C10
Fe1	C11
C2	C3
C2	C6
C2	H12
C3	C4
C3	H13
C4	C5
C4	H14
C5	C6
C5	H15
C6	H16
C7	C8
C7	C11
C7	H17
C8	C9
C8	H18
C9	C10
C9	H19
C10	C11
C10	H20
C11	H21

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁^'	D_5h	False							D_5h	0	1
1	2	¹A_1g	D_5d	True							D_5d	0	1

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁^'	D_5h	False						D_5h	0	1
1	2	¹A_1g	D_5d	True						D_5d	0	1

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom 1	Atom 2
Fe1	C2
Fe1	C3
Fe1	C4
Fe1	C5
Fe1	C6
Fe1	C7
Fe1	C8
Fe1	C9
Fe1	C10
Fe1	C11
C2	C3
C2	C6
C2	H12
C3	C4
C3	H13
C4	C5
C4	H14
C5	C6
C5	H15
C6	H16
C7	C8
C7	C11
C7	H17
C8	C9
C8	H18
C9	C10
C9	H19
C10	C11
C10	H20
C11	H21

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Atom 1	Atom 2
Fe1	C2
Fe1	C3
Fe1	C4
Fe1	C5
Fe1	C6
Fe1	C7
Fe1	C8
Fe1	C9
Fe1	C10
Fe1	C11
C2	C3
C2	C6
C2	H12
C3	C4
C3	H13
C4	C5
C4	H14
C5	C6
C5	H15
C6	H16
C7	C8
C7	C11
C7	H17
C8	C9
C8	H18
C9	C10
C9	H19
C10	C11
C10	H20
C11	H21

Experimental data for Fe(C5H5)2 (ferrocene)

Experimental data for Fe(C₅H₅)₂ (ferrocene)

Atom 1	Atom 2
Fe1	C2
Fe1	C3
Fe1	C4
Fe1	C5
Fe1	C6
Fe1	C7
Fe1	C8
Fe1	C9
Fe1	C10
Fe1	C11
C2	C3
C2	C6
C2	H12
C3	C4
C3	H13
C4	C5
C4	H14
C5	C6
C5	H15
C6	H16
C7	C8
C7	C11
C7	H17
C8	C9
C8	H18
C9	C10
C9	H19
C10	C11
C10	H20
C11	H21