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

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

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

Conformer 1 (C4V)

Jump to S1C2
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-685.906197
Energy at 298.15K 
HF Energy-685.906197
Nuclear repulsion energy616.553821
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 HF/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 2295 2066 395.10      
2 A 2230 2007 971.52      
3 A 2151 1936 0.49      
4 A 2098 1888 5154.62      
5 A 2092 1883 5281.64      
6 A 568 511 165.03      
7 A 551 496 22.71      
8 A 551 496 25.95      
9 A 541 487 0.01      
10 A 507 456 144.07      
11 A 507 456 142.92      
12 A 413 372 22.01      
13 A 397 357 131.38      
14 A 395 356 126.72      
15 A 389 350 0.03      
16 A 364 328 12.04      
17 A 363 326 13.24      
18 A 305 275 0.00      
19 A 286 258 22.47      
20 A 211 189 0.00      
21 A 110 99 8.47      
22 A 110 99 2.03      
23 A 110 99 8.65      
24 A 104 94 0.00      
25 A 82 74 6.83      
26 A 82 73 7.07      
27 A 48i 43i 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8881.3 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 7992.3 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 HF/LANL2DZ
ABC
0.02742 0.02734 0.02298

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Fe -0.133      
2 C 0.338      
3 C 0.226      
4 C 0.225      
5 C 0.226      
6 C 0.224      
7 O -0.207      
8 O -0.224      
9 O -0.225      
10 O -0.224      
11 O -0.225      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.004 -0.010 2.252 2.252
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -77.360 0.001 -0.006
y 0.001 -77.539 0.010
z -0.006 0.010 -74.730
Traceless
 xyz
x -1.225 0.001 -0.006
y 0.001 -1.494 0.010
z -0.006 0.010 2.720
Polar
3z2-r25.439
x2-y20.179
xy0.001
xz-0.006
yz0.010


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 22.676 0.001 0.002
y 0.001 22.905 -0.000
z 0.002 -0.000 12.597


<r2> (average value of r2) Å2
<r2> 539.406
(<r2>)1/2 23.225

Conformer 2 (D3H)

Jump to S1C1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-685.908326
Energy at 298.15K-685.906076
HF Energy-685.908326
Nuclear repulsion energy618.221541
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 HF/LANL2DZ
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' 2308 2077 0.00      
2 A1' 2212 1990 0.00      
3 A1' 378 340 0.00      
4 A1' 237 214 0.00      
5 A2' 397 357 0.00      
6 A2" 2274 2046 1450.50      
7 A2" 552 497 31.02      
8 A2" 333 299 34.76      
9 A2" 117 105 3.18      
10 E' 2041 1837 6196.56      
10 E' 2041 1837 6196.56      
11 E' 576 518 229.40      
11 E' 576 518 229.40      
12 E' 466 419 8.75      
12 E' 466 419 8.75      
13 E' 431 388 105.35      
13 E' 431 388 105.36      
14 E' 102 92 7.97      
14 E' 102 92 7.97      
15 E' 37 33 13.62      
15 E' 37 33 13.62      
16 E" 528 475 0.00      
16 E" 528 475 0.00      
17 E" 302 272 0.00      
17 E" 302 272 0.00      
18 E" 96 86 0.00      
18 E" 96 86 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8981.1 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 8082.1 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 HF/LANL2DZ
ABC
0.03007 0.02419 0.02419

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Fe1 0.000 0.000 0.000
C2 0.000 0.000 2.023
C3 0.000 1.867 0.000
C4 1.617 -0.933 0.000
C5 -1.617 -0.933 0.000
C6 0.000 0.000 -2.023
O7 0.000 0.000 3.155
O8 0.000 3.011 0.000
O9 2.608 -1.506 0.000
O10 -2.608 -1.506 0.000
O11 0.000 0.000 -3.155

Atom - Atom Distances (Å)
  Fe1 C2 C3 C4 C5 C6 O7 O8 O9 O10 O11
Fe12.02261.86671.86671.86672.02263.15503.01143.01143.01143.1550
C22.02262.75232.75232.75234.04521.13243.62763.62763.62765.1776
C31.86672.75233.23313.23312.75233.66581.14484.26314.26313.6658
C41.86672.75233.23313.23312.75233.66584.26311.14484.26313.6658
C51.86672.75233.23313.23312.75233.66584.26314.26311.14483.6658
C62.02264.04522.75232.75232.75235.17763.62763.62763.62761.1324
O73.15501.13243.66583.66583.66585.17764.36154.36154.36156.3100
O83.01143.62761.14484.26314.26313.62764.36155.21595.21594.3615
O93.01143.62764.26311.14484.26313.62764.36155.21595.21594.3615
O103.01143.62764.26314.26311.14483.62764.36155.21595.21594.3615
O113.15505.17763.66583.66583.66581.13246.31004.36154.36154.3615

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
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Fe -0.178      
2 C 0.285      
3 C 0.249      
4 C 0.249      
5 C 0.249      
6 C 0.285      
7 O -0.187      
8 O -0.255      
9 O -0.255      
10 O -0.255      
11 O -0.187      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -78.141 0.000 0.000
y 0.000 -78.141 0.000
z 0.000 0.000 -71.655
Traceless
 xyz
x -3.243 0.000 0.000
y 0.000 -3.243 0.000
z 0.000 0.000 6.485
Polar
3z2-r212.971
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 24.174 0.000 0.000
y 0.000 24.174 0.000
z 0.000 0.000 13.140


<r2> (average value of r2) Å2
<r2> 536.175
(<r2>)1/2 23.155