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

using model chemistry: CCSD(T)/cc-pVQZ

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)/cc-pVQZ
 hartrees
Energy at 0K-264.385763
Energy at 298.15K 
HF Energy-263.391933
Nuclear repulsion energy122.501301
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)/cc-pVQZ
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 2242 2174        
2 Σg 773 749        
3 Σu 2376 2304        
4 Σu 1627 1578        
5 Πg 587 569        
5 Πg 587 569        
6 Πu 545 528        
6 Πu 545 528        
7 Πu 41i 40i        
7 Πu 41i 40i        

Unscaled Zero Point Vibrational Energy (zpe) 4599.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4459.9 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)/cc-pVQZ
B
0.07353

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

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
C11.27611.27612.43832.4383
C21.27612.55231.16213.7144
C31.27612.55233.71441.1621
O42.43831.16213.71444.8765
O52.43833.71441.16214.8765

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