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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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 CCSD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-264.430512
Energy at 298.15K-264.429056
HF Energy-263.371704
Nuclear repulsion energy122.571394
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 CCSD(T)=FULL/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 2407 2407        
2 Σg 893 893        
3 Σu 2389 2389        
4 Σu 1634 1634        
5 Πg 596 596        
5 Πg 596 596        
6 Πu 568 568        
6 Πu 568 568        
7 Πu 32 32        
7 Πu 32 32        

Unscaled Zero Point Vibrational Energy (zpe) 4856.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4856.6 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 CCSD(T)=FULL/6-311+G(3df,2p)
B
0.07360

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 1.276
C3 0.000 0.000 -1.276
O4 0.000 0.000 2.437
O5 0.000 0.000 -2.437

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27601.27602.43692.4369
C21.27602.55191.16103.7129
C31.27602.55193.71291.1610
O42.43691.16103.71294.8739
O52.43693.71291.16104.8739

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