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

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-264.665604
Energy at 298.15K-264.664020
HF Energy-264.665604
Nuclear repulsion energy122.178479
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 B97D3/6-311+G(3df,2p)
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 2203 2174 0.00 70.93 0.46 0.63
2 Σg 764 754 0.00 42.80 0.17 0.29
3 Σu 2360 2329 2492.90 0.00 0.00 0.00
4 Σu 1598 1577 101.40 0.00 0.00 0.00
5 Πg 567 560 0.00 0.78 0.75 0.86
5 Πg 567 560 0.00 0.78 0.75 0.86
6 Πu 525 519 35.18 0.00 0.00 0.00
6 Πu 525 519 35.18 0.00 0.00 0.00
7 Πu 33 33 0.00 0.00 0.00 0.00
7 Πu 33 33 0.00 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4587.5 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 4527.9 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 B97D3/6-311+G(3df,2p)
B
0.07322

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

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 1.277
C3 0.000 0.000 -1.277
O4 0.000 0.000 2.444
O5 0.000 0.000 -2.444

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27661.27662.44432.4443
C21.27662.55311.16773.7208
C31.27662.55313.72081.1677
O42.44431.16773.72084.8885
O52.44433.72081.16774.8885

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 B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.721      
2 C 0.294      
3 C 0.294      
4 O -0.655      
5 O -0.655      


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 -25.841 0.000 0.000
y 0.000 -25.841 0.000
z 0.000 0.000 -33.431
Traceless
 xyz
x 3.795 0.000 0.000
y 0.000 3.795 0.000
z 0.000 0.000 -7.589
Polar
3z2-r2-15.179
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 3.636 0.000 0.000
y 0.000 3.636 0.000
z 0.000 0.000 12.749


<r2> (average value of r2) Å2
<r2> 132.865
(<r2>)1/2 11.527

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-264.665605
Energy at 298.15K-264.664428
HF Energy-264.665605
Nuclear repulsion energy122.176922
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 B97D3/6-311+G(3df,2p)
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 2203 2175 0.00      
2 A1 764 754 0.00      
3 A1 526 519 35.16      
4 A1 34 33 0.00      
5 A2 567 560 0.00      
6 B1 526 519 35.15      
7 B2 2360 2329 2494.28      
8 B2 1598 1577 100.73      
9 B2 567 560 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4572.3 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 4512.9 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 B97D3/6-311+G(3df,2p)
B
0.07322

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.001
C2 0.000 1.277 0.000
C3 0.000 -1.277 0.000
O4 0.000 2.444 -0.000
O5 0.000 -2.444 -0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27661.27662.44432.4443
C21.27662.55311.16773.7209
C31.27662.55313.72091.1677
O42.44431.16773.72094.8886
O52.44433.72091.16774.8886

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 179.990 C1 C3 O5 179.990
C2 C1 C3 179.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.721      
2 C 0.294      
3 C 0.294      
4 O -0.655      
5 O -0.655      


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 -25.841 0.000 0.000
y 0.000 -33.431 0.000
z 0.000 0.000 -25.841
Traceless
 xyz
x 3.795 0.000 0.000
y 0.000 -7.590 0.000
z 0.000 0.000 3.795
Polar
3z2-r27.590
x2-y27.590
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.636 0.000 0.000
y 0.000 12.751 0.000
z 0.000 0.000 3.637


<r2> (average value of r2) Å2
<r2> 132.868
(<r2>)1/2 11.527