CCCBDB listing of experimental data page 2

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Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁'	2121		1972Jon/McD:2050
2	A₁'	2042		1972Jon/McD:2050
3	A₁'	443		1972Jon/McD:2050
4	A₁'	413		1972Jon/McD:2050
5	A₂'	383		1972Jon/McD:2050
6	A₂"	2034		1972Jon/McD:2050
7	A₂"	619		1972Jon/McD:2050
8	A₂"	429		1972Jon/McD:2050
9	A₂"	100		1972Jon/McD:2050
10	E'	2013		1972Jon/McD:2050
11	E'	645		1972Jon/McD:2050
12	E'	543		1972Jon/McD:2050
13	E'	474		1972Jon/McD:2050
14	E'	105		1972Jon/McD:2050
15	E'	74		1972Jon/McD:2050
16	E"	488		1972Jon/McD:2050
17	E"	375		1972Jon/McD:2050
18	E"	97		1972Jon/McD:2050

Bond Type	Count
C-Fe	5
C#O	5

Atom 1	Atom 2
Fe1	C2
Fe1	C3
Fe1	C4
Fe1	C5
Fe1	C6
C2	O7
C3	O8
C4	O9
C5	O10
C6	O11

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	C_4v	False							C_4v	1	1
1	2	¹A₁^'	D_3h	False							D_3h	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	C_4v	False						C_4v	1	1
1	2	¹A₁^'	D_3h	False						D_3h	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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Experimental data for Fe(CO)5 (Iron pentacarbonyl)

Experimental data for Fe(CO)₅ (Iron pentacarbonyl)