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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-188.865599
Energy at 298.15K-188.863367
HF Energy-188.372552
Nuclear repulsion energy76.835164
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 CISD/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 2424 2243 2089.61      
2 Σ 2067 1912 92.08      
3 Σ 997 922 0.27      
4 Π 647 599 50.39      
4 Π 647 599 50.39      
5 Π 134 124 1.42      
5 Π 134 124 1.42      

Unscaled Zero Point Vibrational Energy (zpe) 3525.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3261.9 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 CISD/6-311G*
B
0.16143

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.021
C2 0.000 0.000 -0.757
C3 0.000 0.000 0.541
O4 0.000 0.000 1.678

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26382.56243.6986
C21.26381.29862.4348
C32.56241.29861.1361
O43.69862.43481.1361

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