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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-264.032463
Energy at 298.15K-264.031064
HF Energy-263.298077
Nuclear repulsion energy121.385792
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/cc-pVDZ
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 2254 2163 0.00      
2 Σg 782 750 0.00      
3 Σu 2372 2276 3239.32      
4 Σu 1639 1572 103.11      
5 Πg 601 577 0.00      
5 Πg 601 577 0.00      
6 Πu 576 553 78.80      
6 Πu 576 553 78.80      
7 Πu 51 49 1.53      
7 Πu 51 49 1.53      

Unscaled Zero Point Vibrational Energy (zpe) 4751.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4558.6 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/cc-pVDZ
B
0.07214

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

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 1.290
C3 0.000 0.000 -1.290
O4 0.000 0.000 2.461
O5 0.000 0.000 -2.461

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.29051.29052.46072.4607
C21.29052.58101.17023.7512
C31.29052.58103.75121.1702
O42.46071.17023.75124.9214
O52.46073.75121.17024.9214

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