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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-262.323563
Energy at 298.15K-262.322418
HF Energy-261.802855
Nuclear repulsion energy120.931974
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/3-21G
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 2165 2099 0.00      
2 Σg 773 749 0.00      
3 Σu 2373 2300 2432.57      
4 Σu 1571 1523 120.54      
5 Πg 625 605 0.00      
5 Πg 625 605 0.00      
6 Πu 711 689 101.21      
6 Πu 711 689 101.21      
7 Πu 76 74 0.36      
7 Πu 76 74 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 4852.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4703.3 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/3-21G
B
0.07208

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

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 1.274
C3 0.000 0.000 -1.274
O4 0.000 0.000 2.468
O5 0.000 0.000 -2.468

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27401.27402.46842.4684
C21.27402.54811.19433.7424
C31.27402.54813.74241.1943
O42.46841.19433.74244.9368
O52.46843.74241.19434.9368

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability