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

using model chemistry: CCSD(T)=FULL/daug-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 CCSD(T)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-264.127407
Energy at 298.15K 
HF Energy-263.308880
Nuclear repulsion energy120.909875
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-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 2202 2202        
2 Σg 761 761        
3 Σu 2358 2358        
4 Σu 1595 1595        
5 Πg 588 588        
5 Πg 588 588        
6 Πu 526 526        
6 Πu 526 526        
7 Πu 99i 99i        
7 Πu 99i 99i        

Unscaled Zero Point Vibrational Energy (zpe) 4472.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4472.1 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-pVDZ
B
0.07163

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-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 1.294
C3 0.000 0.000 -1.294
O4 0.000 0.000 2.470
O5 0.000 0.000 -2.470

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.29361.29362.47002.4700
C21.29362.58721.17643.7636
C31.29362.58723.76361.1764
O42.47001.17643.76364.9400
O52.47003.76361.17644.9400

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