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

using model chemistry: CID/daug-cc-pVTZ

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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-264.132192
Energy at 298.15K 
HF Energy-263.380832
Nuclear repulsion energy124.023484
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 CID/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CID/daug-cc-pVTZ
B
0.07524

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVTZ

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 1.266
C3 0.000 0.000 -1.266
O4 0.000 0.000 2.409
O5 0.000 0.000 -2.409

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.26601.26602.40872.4087
C21.26602.53211.14263.6747
C31.26602.53213.67471.1426
O42.40871.14263.67474.8173
O52.40873.67471.14264.8173

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