CCCBDB calculation results Page

using model chemistry: MP2=FULL/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3H	¹A₁^'

State

Conformation

minimum conformation

conformer description

state description

yes

D3H

¹A₁^'

Conformer 1 (C4V)

Jump to S1C2

Vibrational Frequencies calculated at MP2=FULL/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-1828.702961
Energy at 298.15K	-1828.703065
HF Energy	-1826.044436
Nuclear repulsion energy	819.834464

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 MP2=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2101	2002	0.00
2	A₁'	2048	1951	0.00
3	A₁'	634	604	0.00
4	A₁'	490	467	0.00
5	A₂'	429	409	0.00
6	A₂"	1979	1885	632.48
7	A₂"	766	730	270.74
8	A₂"	589	562	78.16
9	A₂"	90	86	0.48
10	E'	2281	2173	2307.18
10	E'	2281	2173	2307.18
11	E'	910	867	2229.97
11	E'	910	867	2229.97
12	E'	581	553	27.38
12	E'	581	553	27.38
13	E'	554	528	142.55
13	E'	554	528	142.55
14	E'	147	140	40.51
14	E'	147	140	40.51
15	E'	76	72	4.03
15	E'	76	72	4.03
16	E"	647	616	0.00
16	E"	647	616	0.00
17	E"	503	479	0.00
17	E"	503	479	0.00
18	E"	109	104	0.00
18	E"	109	104	0.00

Unscaled Zero Point Vibrational Energy (zpe) 10370.2 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 9879.7 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 MP2=FULL/TZVP

A	B	C
0.03193	0.02835	0.02835

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.000
C2	0.000	0.000	1.694
C3	0.000	1.782	0.000
C4	1.543	-0.891	0.000
C5	-1.543	-0.891	0.000
C6	0.000	0.000	-1.694
O7	0.000	0.000	2.860
O8	0.000	2.936	0.000
O9	2.543	-1.468	0.000
O10	-2.543	-1.468	0.000
O11	0.000	0.000	-2.860

Atom - Atom Distances (Å)

	Fe1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11
Fe1		1.6941	1.7822	1.7822	1.7822	1.6941	2.8599	2.9362	2.9362	2.9362	2.8599
C2	1.6941		2.4589	2.4589	2.4589	3.3882	1.1657	3.3899	3.3899	3.3899	4.5540
C3	1.7822	2.4589		3.0869	3.0869	2.4589	3.3697	1.1540	4.1268	4.1268	3.3697
C4	1.7822	2.4589	3.0869		3.0869	2.4589	3.3697	4.1268	1.1540	4.1268	3.3697
C5	1.7822	2.4589	3.0869	3.0869		2.4589	3.3697	4.1268	4.1268	1.1540	3.3697
C6	1.6941	3.3882	2.4589	2.4589	2.4589		4.5540	3.3899	3.3899	3.3899	1.1657
O7	2.8599	1.1657	3.3697	3.3697	3.3697	4.5540		4.0988	4.0988	4.0988	5.7197
O8	2.9362	3.3899	1.1540	4.1268	4.1268	3.3899	4.0988		5.0856	5.0856	4.0988
O9	2.9362	3.3899	4.1268	1.1540	4.1268	3.3899	4.0988	5.0856		5.0856	4.0988
O10	2.9362	3.3899	4.1268	4.1268	1.1540	3.3899	4.0988	5.0856	5.0856		4.0988
O11	2.8599	4.5540	3.3697	3.3697	3.3697	1.1657	5.7197	4.0988	4.0988	4.0988

picture of Iron pentacarbonyl state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Fe1	C2	O7	180.000	Fe1	C3	O8	180.000
Fe1	C4	O9	180.000	Fe1	C5	O10	180.000
Fe1	C6	O11	180.000	C2	Fe1	C3	90.000
C2	Fe1	C4	90.000	C2	Fe1	C5	90.000
C2	Fe1	C6	180.000	C3	Fe1	C4	120.000
C3	Fe1	C5	120.000	C3	Fe1	C6	90.000
C4	Fe1	C5	120.000	C4	Fe1	C6	90.000
C5	Fe1	C6	90.000