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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-264.264667
Energy at 298.15K 
HF Energy-263.386417
Nuclear repulsion energy122.910460
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/Def2TZVPP
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 2298 2298 0.00      
2 Σg 788 788 0.00      
3 Σu 2387 2387 4054.80      
4 Σu 1672 1672 88.94      
5 Πg 608 608 0.00      
5 Πg 608 608 0.00      
6 Πu 573 573 68.07      
6 Πu 573 573 68.07      
7 Πu 44i 44i 0.96      
7 Πu 44i 44i 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 4709.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4709.8 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/Def2TZVPP
B
0.07396

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

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 1.275
C3 0.000 0.000 -1.275
O4 0.000 0.000 2.430
O5 0.000 0.000 -2.430

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27481.27482.43022.4302
C21.27482.54951.15553.7050
C31.27482.54953.70501.1555
O42.43021.15553.70504.8604
O52.43023.70501.15554.8604

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