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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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 CCSD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-264.413511
Energy at 298.15K-264.412088
HF Energy-263.384493
Nuclear repulsion energy122.442222
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 CCSD(T)=FULL/Def2TZVPP
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 2241 2241        
2 Σg 769 769        
3 Σu 2380 2380        
4 Σu 1623 1623        
5 Πg 584 584        
5 Πg 584 584        
6 Πu 554 554        
6 Πu 554 554        
7 Πu 60 60        
7 Πu 60 60        

Unscaled Zero Point Vibrational Energy (zpe) 4703.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4703.7 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 CCSD(T)=FULL/Def2TZVPP
B
0.07346

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

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 1.277
C3 0.000 0.000 -1.277
O4 0.000 0.000 2.439
O5 0.000 0.000 -2.439

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27681.27682.43942.4394
C21.27682.55351.16273.7162
C31.27682.55353.71621.1627
O42.43941.16273.71624.8789
O52.43943.71621.16274.8789

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