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

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-264.014406
Energy at 298.15K-264.013286
HF Energy-263.280217
Nuclear repulsion energy121.678004
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/6-31+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 2249 2126 0.00      
2 Σg 785 742 0.00      
3 Σu 2367 2238 3734.47      
4 Σu 1636 1547 132.63      
5 Πg 586 554 0.00      
5 Πg 586 554 0.00      
6 Πu 605 572 78.06      
6 Πu 605 572 78.06      
7 Πu 126 119 0.06      
7 Πu 126 119 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 4834.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4570.8 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 QCISD/6-31+G**
B
0.07266

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.280
C3 0.000 0.000 -1.280
O4 0.000 0.000 2.454
O5 0.000 0.000 -2.454

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28011.28012.45422.4542
C21.28012.56011.17413.7342
C31.28012.56013.73421.1741
O42.45421.17413.73424.9083
O52.45423.73421.17414.9083

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