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

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-263.995234
Energy at 298.15K-263.993960
HF Energy-263.274322
Nuclear repulsion energy121.955793
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/6-31G**
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 2305 2150 0.00      
2 Σg 797 743 0.00      
3 Σu 2419 2256 3644.30      
4 Σu 1673 1561 101.52      
5 Πg 596 556 0.00      
5 Πg 596 556 0.00      
6 Πu 584 544 89.11      
6 Πu 584 544 89.11      
7 Πu 85 80 0.32      
7 Πu 85 80 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 4862.1 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 4534.4 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/6-31G**
B
0.07297

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

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 1.278
C3 0.000 0.000 -1.278
O4 0.000 0.000 2.449
O5 0.000 0.000 -2.449

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27841.27842.44872.4487
C21.27842.55671.17033.7270
C31.27842.55673.72701.1703
O42.44871.17033.72704.8973
O52.44873.72701.17034.8973

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