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

using model chemistry: QCISD(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 QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-264.433011
Energy at 298.15K-264.431565
HF Energy-263.371332
Nuclear repulsion energy122.490112
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)=FULL/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 2398 2398        
2 Σg 891 891        
3 Σu 2378 2378        
4 Σu 1625 1625        
5 Πg 593 593        
5 Πg 593 593        
6 Πu 565 565        
6 Πu 565 565        
7 Πu 36 36        
7 Πu 36 36        

Unscaled Zero Point Vibrational Energy (zpe) 4839.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4839.9 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)=FULL/6-311+G(3df,2p)
B
0.07351

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 2.438
O5 0.000 0.000 -2.438

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27631.27632.43852.4385
C21.27632.55251.16223.7148
C31.27632.55253.71481.1622
O42.43851.16223.71484.8770
O52.43853.71481.16224.8770

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