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

using model chemistry: CCSD(T)=FULL/daug-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 CCSD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-264.419023
Energy at 298.15K 
HF Energy-263.377157
Nuclear repulsion energy122.654696
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)=FULL/daug-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 2246 2246        
2 Σg 775 775        
3 Σu 2373 2373        
4 Σu 1614 1614        
5 Πg 584 584        
5 Πg 584 584        
6 Πu 530 530        
6 Πu 530 530        
7 Πu 76i 76i        
7 Πu 76i 76i        

Unscaled Zero Point Vibrational Energy (zpe) 4541.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4541.9 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 CCSD(T)=FULL/daug-cc-pVTZ
B
0.07371

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-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 1.274
C3 0.000 0.000 -1.274
O4 0.000 0.000 2.435
O5 0.000 0.000 -2.435

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27451.27452.43522.4352
C21.27452.54901.16073.7097
C31.27452.54903.70971.1607
O42.43521.16073.70974.8704
O52.43523.70971.16074.8704

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