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All results from a given calculation for C3O2 (Carbon suboxide)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no D*H 1Σg
1 2 yes C2V 1A1

Conformer 1 (D*H)

Jump to S1C2
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-263.389727
Energy at 298.15K 
HF Energy-263.389727
Nuclear repulsion energy124.782883
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Σg 2455 2225 0.00 54.59 0.47 0.64
2 Σg 833 755 0.00 35.51 0.19 0.32
3 Σu 2429 2201 5770.59 0.00 0.00 0.00
4 Σu 1798 1630 42.43 0.00 0.00 0.00
5 Πg 681 617 0.00 0.69 0.75 0.86
5 Πg 681 617 0.00 0.69 0.75 0.86
6 Πu 659 597 119.69 0.00 0.00 0.00
6 Πu 659 597 119.69 0.00 0.00 0.00
7 Πu 78i 71i 1.77 0.00 0.00 0.00
7 Πu 78i 71i 1.77 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 5019.1 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 4549.4 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 HF/Def2TZVPP
B
0.07599

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 0.000 1.265
C3 0.000 0.000 -1.265
O4 0.000 0.000 2.395
O5 0.000 0.000 -2.395

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.26491.26492.39472.3947
C21.26492.52971.12983.6596
C31.26492.52973.65961.1298
O42.39471.12983.65964.7894
O52.39473.65961.12984.7894

picture of Carbon suboxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 180.000 C1 C3 O5 180.000
C2 C1 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.513      
2 C 0.511      
3 C 0.511      
4 O -0.254      
5 O -0.254      


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 -26.049 0.000 0.000
y 0.000 -26.049 0.000
z 0.000 0.000 -34.319
Traceless
 xyz
x 4.135 0.000 0.000
y 0.000 4.135 0.000
z 0.000 0.000 -8.270
Polar
3z2-r2-16.540
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 2.901 0.000 0.000
y 0.000 2.901 0.000
z 0.000 0.000 11.276


<r2> (average value of r2) Å2
<r2> 128.943
(<r2>)1/2 11.355

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-263.390901
Energy at 298.15K-263.390195
HF Energy-263.390901
Nuclear repulsion energy125.866728
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/Def2TZVPP
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 2435 2207 178.68      
2 A1 948 859 26.23      
3 A1 678 614 74.31      
4 A1 100 91 0.09      
5 A2 678 615 0.00      
6 B1 670 607 101.72      
7 B2 2378 2155 4596.83      
8 B2 1712 1552 1.85      
9 B2 672 609 16.31      

Unscaled Zero Point Vibrational Energy (zpe) 5135.5 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 4654.8 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 HF/Def2TZVPP
ABC
3.07489 0.08414 0.08190

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.046
C2 0.000 1.261 0.009
C3 0.000 -1.261 0.009
O4 0.000 2.393 -0.024
O5 0.000 -2.393 -0.024

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.26171.26172.39362.3936
C21.26172.52231.13193.6539
C31.26172.52233.65391.1319
O42.39361.13193.65394.7852
O52.39363.65391.13194.7852

picture of Carbon suboxide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 179.959 C1 C3 O5 179.959
C2 C1 C3 176.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.368      
2 C 0.432      
3 C 0.432      
4 O -0.248      
5 O -0.248      


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 -0.361 0.361
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.182 0.000 0.000
y 0.000 -33.110 0.000
z 0.000 0.000 -27.209
Traceless
 xyz
x 3.977 0.000 0.000
y 0.000 -6.414 0.000
z 0.000 0.000 2.437
Polar
3z2-r24.874
x2-y26.928
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.093 0.000 0.000
y 0.000 10.184 0.000
z 0.000 0.000 3.682


<r2> (average value of r2) Å2
<r2> 120.956
(<r2>)1/2 10.998