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

using model chemistry: CCSD(T)/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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-264.311980
Energy at 298.15K 
HF Energy-263.370824
Nuclear repulsion energy122.337635
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)/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 2294 2264        
2 Σg 819 808        
3 Σu 2374 2343        
4 Σu 1623 1602        
5 Πg 587 579        
5 Πg 587 579        
6 Πu 541 534        
6 Πu 541 534        
7 Πu 57i 56i        
7 Πu 57i 56i        

Unscaled Zero Point Vibrational Energy (zpe) 4626.1 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 4565.5 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)/6-311+G(3df,2p)
B
0.07332

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.278
C3 0.000 0.000 -1.278
O4 0.000 0.000 2.442
O5 0.000 0.000 -2.442

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27821.27822.44162.4416
C21.27822.55631.16343.7197
C31.27822.55633.71971.1634
O42.44161.16343.71974.8831
O52.44163.71971.16344.8831

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