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

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-264.258984
Energy at 298.15K 
HF Energy-263.373521
Nuclear repulsion energy123.035282
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/6-311+G(3df,2p)
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 2302 2171 0.00      
2 Σg 788 743 0.00      
3 Σu 2388 2252 4212.45      
4 Σu 1675 1580 92.12      
5 Πg 613 578 0.00      
5 Πg 613 578 0.00      
6 Πu 574 541 56.65      
6 Πu 574 541 56.65      
7 Πu 72i 68i 0.52      
7 Πu 72i 68i 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 4691.7 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 4424.7 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/6-311+G(3df,2p)
B
0.07410

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

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 2.428
O5 0.000 0.000 -2.428

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27381.27382.42782.4278
C21.27382.54751.15403.7015
C31.27382.54753.70151.1540
O42.42781.15403.70154.8556
O52.42783.70151.15404.8556

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