CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C4V	¹A₁
1	2	yes	D3H	¹A₁^'

State

Conformation

minimum conformation

conformer description

state description

C4V

¹A₁

yes

D3H

¹A₁^'

Conformer 1 (C4V)

Jump to S1C2

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-231.350010
Energy at 298.15K
HF Energy	-231.350010
Nuclear repulsion energy	369.362603

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2006	1954	0.94
2	A	1924	1875	957.25
3	A	1916	1867	0.12
4	A	1912	1863	1491.48
5	A	1912	1863	1491.65
6	A	654	638	140.89
7	A	631	615	107.84
8	A	631	615	107.82
9	A	549	535	0.00
10	A	516	503	21.92
11	A	516	503	21.96
12	A	486	473	3.10
13	A	477	465	4.78
14	A	477	465	4.72
15	A	432	421	0.00
16	A	412	402	0.04
17	A	355	346	0.01
18	A	355	346	3.34
19	A	355	346	3.35
20	A	322	314	0.00
21	A	109	107	1.30
22	A	109	107	1.30
23	A	107	105	1.03
24	A	106	103	0.00
25	A	84	82	0.00
26	A	84	82	0.00
27	A	43i	42i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 8697.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 8475.5 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 B3LYP/CEP-121G

A	B	C
0.02949	0.02948	0.02418

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	Fe	-1.032
2	C	0.200
3	C	0.132
4	C	0.131
5	C	0.132
6	C	0.131
7	O	0.055
8	O	0.063
9	O	0.063
10	O	0.063
11	O	0.063

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.001	0.001	0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.640	-0.001	-0.003
y	-0.001	-74.651	0.002
z	-0.003	0.002	-73.370

Traceless
	x	y	z
x	-0.629	-0.001	-0.003
y	-0.001	-0.646	0.002
z	-0.003	0.002	1.275

Polar
3z²-r²	2.550
x²-y²	0.012
xy	-0.001
xz	-0.003
yz	0.002

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.859	0.000	0.002
y	0.000	15.857	-0.002
z	0.002	-0.002	12.434

<r²> (average value of r²) Å²

<r²>	383.333
(<r²>)^1/2	19.579

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-231.352717
Energy at 298.15K	-231.351203
HF Energy	-231.352717
Nuclear repulsion energy	369.243654

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2009	1958	0.00
2	A₁'	1930	1881	0.00
3	A₁'	432	421	0.00
4	A₁'	411	400	0.00
5	A₂'	353	344	0.00
6	A₂"	1934	1885	1446.69
7	A₂"	603	588	129.89
8	A₂"	471	459	3.91
9	A₂"	109	106	1.50
10	E'	1903	1854	1260.20
10	E'	1903	1854	1258.54
11	E'	644	628	142.98
11	E'	644	628	142.22
12	E'	482	469	1.33
12	E'	482	469	1.34
13	E'	425	414	11.74
13	E'	425	414	11.61
14	E'	103	101	0.89
14	E'	103	101	0.90
15	E'	48	47	0.00
15	E'	48	47	0.00
16	E"	548	534	0.00
16	E"	548	534	0.00
17	E"	350	341	0.00
17	E"	350	341	0.00
18	E"	98	96	0.00
18	E"	98	96	0.00

Unscaled Zero Point Vibrational Energy (zpe) 8726.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 8504.4 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 B3LYP/CEP-121G

A	B	C
0.03062	0.02615	0.02615

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

Geometric Data calculated at B3LYP/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	1.829
C3	0.000	1.817	0.000
C4	1.573	-0.908	0.000
C5	-1.573	-0.908	0.000
C6	0.000	0.000	-1.829
O7	0.000	0.000	3.007
O8	0.000	2.999	0.000
O9	2.598	-1.500	0.000
O10	-2.598	-1.500	0.000
O11	0.000	0.000	-3.007

Atom - Atom Distances (Å)

	Fe1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11
Fe1		1.8288	1.8165	1.8165	1.8165	1.8288	3.0068	2.9995	2.9995	2.9995	3.0068
C2	1.8288		2.5777	2.5777	2.5777	3.6576	1.1780	3.5130	3.5130	3.5130	4.8356
C3	1.8165	2.5777		3.1464	3.1464	2.5777	3.5129	1.1829	4.2125	4.2125	3.5129
C4	1.8165	2.5777	3.1464		3.1464	2.5777	3.5129	4.2125	1.1829	4.2125	3.5129
C5	1.8165	2.5777	3.1464	3.1464		2.5777	3.5129	4.2125	4.2125	1.1829	3.5129
C6	1.8288	3.6576	2.5777	2.5777	2.5777		4.8356	3.5130	3.5130	3.5130	1.1780
O7	3.0068	1.1780	3.5129	3.5129	3.5129	4.8356		4.2471	4.2471	4.2471	6.0136
O8	2.9995	3.5130	1.1829	4.2125	4.2125	3.5130	4.2471		5.1952	5.1952	4.2471
O9	2.9995	3.5130	4.2125	1.1829	4.2125	3.5130	4.2471	5.1952		5.1952	4.2471
O10	2.9995	3.5130	4.2125	4.2125	1.1829	3.5130	4.2471	5.1952	5.1952		4.2471
O11	3.0068	4.8356	3.5129	3.5129	3.5129	1.1780	6.0136	4.2471	4.2471	4.2471

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