All results from a given calculation for Fe(CO)₅ (Iron pentacarbonyl)

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-229.646945
Energy at 298.15K
HF Energy	-227.860354
Nuclear repulsion energy	378.096065

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.431
C2	0.000	0.000	-1.418
C3	0.000	1.750	0.441
C4	-1.750	0.000	0.441
C5	0.000	-1.750	0.441
C6	1.750	0.000	0.441
O7	0.000	0.000	-2.686
O8	0.000	2.937	0.257
O9	-2.937	0.000	0.257
O10	0.000	-2.937	0.257
O11	2.937	0.000	0.257

Atom - Atom Distances (Å)

	Fe1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11
Fe1		1.8483	1.7503	1.7503	1.7503	1.7503	3.1167	2.9417	2.9417	2.9417	2.9417
C2	1.8483		2.5527	2.5527	2.5527	2.5527	1.2684	3.3805	3.3805	3.3805	3.3805
C3	1.7503	2.5527		2.4753	3.5006	2.4753	3.5832	1.2004	3.4235	4.6904	3.4235
C4	1.7503	2.5527	2.4753		2.4753	3.5006	3.5832	3.4235	1.2004	3.4235	4.6904
C5	1.7503	2.5527	3.5006	2.4753		2.4753	3.5832	4.6904	3.4235	1.2004	3.4235
C6	1.7503	2.5527	2.4753	3.5006	2.4753		3.5832	3.4235	4.6904	3.4235	1.2004
O7	3.1167	1.2684	3.5832	3.5832	3.5832	3.5832		4.1575	4.1575	4.1575	4.1575
O8	2.9417	3.3805	1.2004	3.4235	4.6904	3.4235	4.1575		4.1529	5.8731	4.1529
O9	2.9417	3.3805	3.4235	1.2004	3.4235	4.6904	4.1575	4.1529		4.1529	5.8731
O10	2.9417	3.3805	4.6904	3.4235	1.2004	3.4235	4.1575	5.8731	4.1529		4.1529
O11	2.9417	3.3805	3.4235	4.6904	3.4235	1.2004	4.1575	4.1529	5.8731	4.1529

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Fe1	C2	O7	180.000		Fe1	C3	O8	170.876
Fe1	C4	O9	170.876		Fe1	C5	O10	170.876
Fe1	C6	O11	170.876		C2	Fe1	C3	90.324
C2	Fe1	C4	90.324		C2	Fe1	C5	90.324
C2	Fe1	C6	90.324		C3	Fe1	C4	89.998
C3	Fe1	C5	179.352		C3	Fe1	C6	89.998
C4	Fe1	C5	89.998		C4	Fe1	C6	179.352
C5	Fe1	C6	89.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-229.676524
Energy at 298.15K	-229.676706
HF Energy	-227.904528
Nuclear repulsion energy	374.627121

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/CEP-121G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1'	1905	1859	0.00
2	A1'	1849	1804	0.00
3	A1'	624	609	0.00
4	A1'	468	457	0.00
5	A2'	400	390	0.00
6	A2"	1824	1780	103.57
7	A2"	767	748	214.82
8	A2"	605	591	223.53
9	A2"	109	107	1.46
10	E'	2486	2427	32957.96
10	E'	2486	2427	32957.88
11	E'	991	968	5126.04
11	E'	991	968	5126.03
12	E'	564	550	117.78
12	E'	564	550	117.78
13	E'	541	528	163.56
13	E'	541	528	163.56
14	E'	164	160	45.09
14	E'	164	160	45.09
15	E'	78	76	5.91
15	E'	78	76	5.91
16	E"	651	635	0.00
16	E"	651	635	0.00
17	E"	474	463	0.00
17	E"	474	463	0.00
18	E"	122	119	0.00
18	E"	122	119	0.00

Unscaled Zero Point Vibrational Energy (zpe) 10346.1 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 10097.8 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/CEP-121G

A	B	C
0.03061	0.02729	0.02729

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

Geometric Data calculated at MP2/CEP-121G

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	1.699
C3	0.000	1.803	0.000
C4	1.561	-0.901	0.000
C5	-1.561	-0.901	0.000
C6	0.000	0.000	-1.699
O7	0.000	0.000	2.922
O8	0.000	3.006	0.000
O9	2.604	-1.503	0.000
O10	-2.604	-1.503	0.000
O11	0.000	0.000	-2.922

Atom - Atom Distances (Å)

	Fe1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11
Fe1		1.6985	1.8029	1.8029	1.8029	1.6985	2.9218	3.0064	3.0064	3.0064	2.9218
C2	1.6985		2.4770	2.4770	2.4770	3.3970	1.2233	3.4530	3.4530	3.4530	4.6204
C3	1.8029	2.4770		3.1228	3.1228	2.4770	3.4333	1.2034	4.2082	4.2082	3.4333
C4	1.8029	2.4770	3.1228		3.1228	2.4770	3.4333	4.2082	1.2034	4.2082	3.4333
C5	1.8029	2.4770	3.1228	3.1228		2.4770	3.4333	4.2082	4.2082	1.2034	3.4333
C6	1.6985	3.3970	2.4770	2.4770	2.4770		4.6204	3.4530	3.4530	3.4530	1.2233
O7	2.9218	1.2233	3.4333	3.4333	3.4333	4.6204		4.1923	4.1923	4.1923	5.8437
O8	3.0064	3.4530	1.2034	4.2082	4.2082	3.4530	4.1923		5.2072	5.2072	4.1923
O9	3.0064	3.4530	4.2082	1.2034	4.2082	3.4530	4.1923	5.2072		5.2072	4.1923
O10	3.0064	3.4530	4.2082	4.2082	1.2034	3.4530	4.1923	5.2072	5.2072		4.1923
O11	2.9218	4.6204	3.4333	3.4333	3.4333	1.2233	5.8437	4.1923	4.1923	4.1923

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability