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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at CBS-Q
 hartrees
Energy at 0K-264.372796
Energy at 298.15K-264.367573
Nuclear repulsion energy124.233439
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 CBS-Q
Rotational Constants (cm-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
C2 0.000 1.210 0.071
C3 0.000 -1.210 0.071
O4 0.000 2.298 -0.242
O5 0.000 -2.298 -0.242

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28491.28492.41662.4166
C21.28492.41961.13293.5222
C31.28492.41963.52221.1329
O42.41661.13293.52224.5969
O52.41663.52221.13294.5969

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 176.375 C1 C3 O5 176.375
C2 C1 C3 140.625
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability