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

using model chemistry: QCISD/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/6-31G*
 hartrees
Energy at 0K-264.001375
Energy at 298.15K-264.000085
HF Energy-263.273304
Nuclear repulsion energy121.743231
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/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 2270 2162 0.00      
2 Σg 790 753 0.00      
3 Σu 2393 2279 3251.29      
4 Σu 1649 1570 100.22      
5 Πg 590 562 0.00      
5 Πg 590 562 0.00      
6 Πu 578 551 87.06      
6 Πu 578 551 87.06      
7 Πu 88 84 0.29      
7 Πu 88 84 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 4807.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4578.0 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/6-31G*
B
0.07275

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.279
C3 0.000 0.000 -1.279
O4 0.000 0.000 2.453
O5 0.000 0.000 -2.453

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27901.27902.45282.4528
C21.27902.55791.17383.7318
C31.27902.55793.73181.1738
O42.45281.17383.73184.9056
O52.45283.73181.17384.9056

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