return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-264.109367
Energy at 298.15K 
HF Energy-263.344674
Nuclear repulsion energy122.611128
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/6-311G**
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 2306 2306 0.00      
2 Σg 786 786 0.00      
3 Σu 2406 2406 3812.69      
4 Σu 1672 1672 83.38      
5 Πg 617 617 0.00      
5 Πg 617 617 0.00      
6 Πu 588 588 88.08      
6 Πu 588 588 88.08      
7 Πu 60i 60i 2.29      
7 Πu 60i 60i 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 4729.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4729.8 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/6-311G**
B
0.07360

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

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 2.436
O5 0.000 0.000 -2.436

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27771.27772.43612.4361
C21.27772.55551.15843.7139
C31.27772.55553.71391.1584
O42.43611.15843.71394.8723
O52.43613.71391.15844.8723

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