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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-264.110640
Energy at 298.15K 
HF Energy-263.306015
Nuclear repulsion energy120.704883
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 QCISD(T)/aug-cc-pVDZ
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 2186 2137        
2 Σg 756 739        
3 Σu 2341 2289        
4 Σu 1580 1545        
5 Πg 573 561        
5 Πg 573 561        
6 Πu 496 485        
6 Πu 496 485        
7 Πu 129i 126i        
7 Πu 129i 126i        

Unscaled Zero Point Vibrational Energy (zpe) 4371.7 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 4274.6 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 QCISD(T)/aug-cc-pVDZ
B
0.07140

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

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 1.296
C3 0.000 0.000 -1.296
O4 0.000 0.000 2.474
O5 0.000 0.000 -2.474

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.29561.29562.47422.4742
C21.29562.59111.17863.7697
C31.29562.59113.76971.1786
O42.47421.17863.76974.9484
O52.47423.76971.17864.9484

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