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

using model chemistry: MP3/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 MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-264.266584
Energy at 298.15K 
HF Energy-263.379461
Nuclear repulsion energy123.259115
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 MP3/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3/daug-cc-pVTZ
B
0.07433

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/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 1.273
C3 0.000 0.000 -1.273
O4 0.000 0.000 2.424
O5 0.000 0.000 -2.424

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27321.27322.42352.4235
C21.27322.54651.15033.6968
C31.27322.54653.69681.1503
O42.42351.15033.69684.8471
O52.42353.69681.15034.8471

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