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: QCISD(T)=FULL/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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-264.056173
Energy at 298.15K-264.054906
HF Energy-263.271626
Nuclear repulsion energy121.384811
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 QCISD(T)=FULL/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 2244 2244        
2 Σg 776 776        
3 Σu 2406 2406        
4 Σu 1621 1621        
5 Πg 576 576        
5 Πg 576 576        
6 Πu 568 568        
6 Πu 568 568        
7 Πu 105 105        
7 Πu 105 105        

Unscaled Zero Point Vibrational Energy (zpe) 4772.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4772.7 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 QCISD(T)=FULL/6-31G*
B
0.07235

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/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 1.281
C3 0.000 0.000 -1.281
O4 0.000 0.000 2.460
O5 0.000 0.000 -2.460

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28131.28132.46022.4602
C21.28132.56261.17883.7415
C31.28132.56263.74151.1788
O42.46021.17883.74154.9203
O52.46023.74151.17884.9203

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