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

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-264.046919
Energy at 298.15K-264.045689
HF Energy-263.278328
Nuclear repulsion energy121.253401
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)/6-31+G**
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 2225 2135        
2 Σg 773 741        
3 Σu 2383 2286        
4 Σu 1610 1545        
5 Πg 565 542        
5 Πg 565 542        
6 Πu 560 538        
6 Πu 560 538        
7 Πu 119 114        
7 Πu 119 114        

Unscaled Zero Point Vibrational Energy (zpe) 4739.9 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 4548.4 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(T)/6-31+G**
B
0.07217

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

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 1.284
C3 0.000 0.000 -1.284
O4 0.000 0.000 2.463
O5 0.000 0.000 -2.463

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28361.28362.46292.4629
C21.28362.56711.17933.7465
C31.28362.56713.74651.1793
O42.46291.17933.74654.9258
O52.46293.74651.17934.9258

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