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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-264.311345
Energy at 298.15K 
HF Energy-263.371589
Nuclear repulsion energy122.098822
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)/cc-pVTZ
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 2230 2115        
2 Σg 769 729        
3 Σu 2375 2253        
4 Σu 1613 1531        
5 Πg 582 552        
5 Πg 582 552        
6 Πu 535 507        
6 Πu 535 507        
7 Πu 26i 24i        
7 Πu 26i 24i        

Unscaled Zero Point Vibrational Energy (zpe) 4584.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4348.4 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)/cc-pVTZ
B
0.07311

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.279
C3 0.000 0.000 -1.279
O4 0.000 0.000 2.446
O5 0.000 0.000 -2.446

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27871.27872.44582.4458
C21.27872.55741.16713.7244
C31.27872.55743.72441.1671
O42.44581.16713.72444.8915
O52.44583.72441.16714.8915

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