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All results from a given calculation for C3O (Tricarbon monoxide)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-188.988380
Energy at 298.15K-188.986094
HF Energy-188.363713
Nuclear repulsion energy75.156103
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 MP4/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2207 2140        
2 Σ 1786 1732        
3 Σ 896 869        
4 Π 572 554        
4 Π 572 554        
5 Π 150 145        
5 Π 150 145        

Unscaled Zero Point Vibrational Energy (zpe) 3166.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 3070.2 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 MP4/6-311G**
B
0.15501

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.065
C2 0.000 0.000 -0.765
C3 0.000 0.000 0.543
O4 0.000 0.000 1.715

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29972.60723.7796
C21.29971.30752.4799
C32.60721.30751.1725
O43.77962.47991.1725

picture of Tricarbon monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C3 O4 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability