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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-1828.863255
Energy at 298.15K
HF Energy	-1825.900721
Nuclear repulsion energy	833.900955

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/6-311G*

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	2138	2025	459.13
2	A1	1923	1822	417.21
3	A1	790	748	147.31
4	A1	638	604	93.30
5	A1	616	583	124.11
6	A1	97	92	0.83
7	A2	501	475	0.00
8	B1	656	621	0.00
9	B1	117	111	0.00
10	B2	2200	2083	0.00
11	B2	694	657	0.00
12	B2	335	317	0.00
13	B2	209i	198i	0.00
14	E	2278	2157	944.52
14	E	2278	2157	944.52
15	E	848	803	1086.50
15	E	848	803	1086.50
16	E	616	583	80.61
16	E	616	583	80.61
17	E	570	540	5.32
17	E	570	540	5.32
18	E	417	395	0.27
18	E	417	395	0.27
19	E	124	118	22.34
19	E	124	118	22.34
20	E	82	78	3.61
20	E	82	78	3.61

Unscaled Zero Point Vibrational Energy (zpe) 10180.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 9642.2 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 MP2=FULL/6-311G*

A	B	C
0.03303	0.03303	0.02646

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Fe1	0.000	0.000	0.119
C2	0.000	0.000	-1.640
C3	0.000	1.666	0.427
C4	-1.666	0.000	0.427
C5	0.000	-1.666	0.427
C6	1.666	0.000	0.427
O7	0.000	0.000	-2.821
O8	0.000	2.807	0.596
O9	-2.807	0.000	0.596
O10	0.000	-2.807	0.596
O11	2.807	0.000	0.596

Atom - Atom Distances (Å)

	Fe1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11
Fe1		1.7590	1.6942	1.6942	1.6942	1.6942	2.9395	2.8469	2.8469	2.8469	2.8469
C2	1.7590		2.6549	2.6549	2.6549	2.6549	1.1805	3.5888	3.5888	3.5888	3.5888
C3	1.6942	2.6549		2.3560	3.3319	2.3560	3.6500	1.1531	3.2681	4.4757	3.2681
C4	1.6942	2.6549	2.3560		2.3560	3.3319	3.6500	3.2681	1.1531	3.2681	4.4757
C5	1.6942	2.6549	3.3319	2.3560		2.3560	3.6500	4.4757	3.2681	1.1531	3.2681
C6	1.6942	2.6549	2.3560	3.3319	2.3560		3.6500	3.2681	4.4757	3.2681	1.1531
O7	2.9395	1.1805	3.6500	3.6500	3.6500	3.6500		4.4219	4.4219	4.4219	4.4219
O8	2.8469	3.5888	1.1531	3.2681	4.4757	3.2681	4.4219		3.9690	5.6130	3.9690
O9	2.8469	3.5888	3.2681	1.1531	3.2681	4.4757	4.4219	3.9690		3.9690	5.6130
O10	2.8469	3.5888	4.4757	3.2681	1.1531	3.2681	4.4219	5.6130	3.9690		3.9690
O11	2.8469	3.5888	3.2681	4.4757	3.2681	1.1531	4.4219	3.9690	5.6130	3.9690

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Fe1	C2	O7	180.000		Fe1	C3	O8	177.979
Fe1	C4	O9	177.979		Fe1	C5	O10	177.979
Fe1	C6	O11	177.979		C2	Fe1	C3	100.478
C2	Fe1	C4	100.478		C2	Fe1	C5	100.478
C2	Fe1	C6	100.478		C3	Fe1	C4	88.105
C3	Fe1	C5	159.044		C3	Fe1	C6	88.105
C4	Fe1	C5	88.105		C4	Fe1	C6	159.044
C5	Fe1	C6	88.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-1828.891008
Energy at 298.15K	-1828.891282
HF Energy	-1825.912208
Nuclear repulsion energy	825.150471

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/6-311G*

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'	2118	2006	0.00
2	A1'	2077	1967	0.00
3	A1'	663	627	0.00
4	A1'	521	493	0.00
5	A2'	421	399	0.00
6	A2"	1993	1888	512.20
7	A2"	800	758	267.31
8	A2"	608	576	103.83
9	A2"	99	94	0.37
10	E'	2278	2157	1950.20
10	E'	2278	2157	1950.20
11	E'	950	900	2241.38
11	E'	950	900	2241.38
12	E'	590	559	7.93
12	E'	590	559	7.93
13	E'	554	524	148.05
13	E'	554	524	148.05
14	E'	156	148	35.12
14	E'	156	148	35.12
15	E'	85	80	4.52
15	E'	85	80	4.52
16	E"	642	608	0.00
16	E"	642	608	0.00
17	E"	510	483	0.00
17	E"	510	483	0.00
18	E"	119	113	0.00
18	E"	119	113	0.00

Unscaled Zero Point Vibrational Energy (zpe) 10533.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 9975.9 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/6-311G*

A	B	C
0.03233	0.02872	0.02872

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

Geometric Data calculated at MP2=FULL/6-311G*

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	1.677
C3	0.000	1.766	0.000
C4	1.529	-0.883	0.000
C5	-1.529	-0.883	0.000
C6	0.000	0.000	-1.677
O7	0.000	0.000	2.844
O8	0.000	2.920	0.000
O9	2.529	-1.460	0.000
O10	-2.529	-1.460	0.000
O11	0.000	0.000	-2.844

Atom - Atom Distances (Å)

	Fe1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11
Fe1		1.6767	1.7656	1.7656	1.7656	1.6767	2.8436	2.9204	2.9204	2.9204	2.8436
C2	1.6767		2.4349	2.4349	2.4349	3.3535	1.1669	3.3675	3.3675	3.3675	4.5203
C3	1.7656	2.4349		3.0582	3.0582	2.4349	3.3472	1.1548	4.0991	4.0991	3.3472
C4	1.7656	2.4349	3.0582		3.0582	2.4349	3.3472	4.0991	1.1548	4.0991	3.3472
C5	1.7656	2.4349	3.0582	3.0582		2.4349	3.3472	4.0991	4.0991	1.1548	3.3472
C6	1.6767	3.3535	2.4349	2.4349	2.4349		4.5203	3.3675	3.3675	3.3675	1.1669
O7	2.8436	1.1669	3.3472	3.3472	3.3472	4.5203		4.0761	4.0761	4.0761	5.6872
O8	2.9204	3.3675	1.1548	4.0991	4.0991	3.3675	4.0761		5.0583	5.0583	4.0761
O9	2.9204	3.3675	4.0991	1.1548	4.0991	3.3675	4.0761	5.0583		5.0583	4.0761
O10	2.9204	3.3675	4.0991	4.0991	1.1548	3.3675	4.0761	5.0583	5.0583		4.0761
O11	2.8436	4.5203	3.3472	3.3472	3.3472	1.1669	5.6872	4.0761	4.0761	4.0761

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