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

using model chemistry: CCSD/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/cc-pVTZ
 hartrees
Energy at 0K-264.256455
Energy at 298.15K 
HF Energy-263.374899
Nuclear repulsion energy122.898293
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/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 2303 2168 0.00      
2 Σg 790 744 0.00      
3 Σu 2400 2259 3960.90      
4 Σu 1674 1575 86.85      
5 Πg 610 574 0.00      
5 Πg 610 574 0.00      
6 Πu 571 538 67.37      
6 Πu 571 538 67.37      
7 Πu 48i 45i 1.02      
7 Πu 48i 45i 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 4716.7 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 4439.3 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/cc-pVTZ
B
0.07397

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 2.430
O5 0.000 0.000 -2.430

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27401.27402.43042.4304
C21.27402.54811.15633.7044
C31.27402.54813.70441.1563
O42.43041.15633.70444.8608
O52.43043.70441.15634.8608

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