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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-188.928831
Energy at 298.15K-188.926514
HF Energy-188.371446
Nuclear repulsion energy76.426966
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 CCD/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 2393 2285 1935.16      
2 Σ 2025 1934 70.63      
3 Σ 973 929 0.68      
4 Π 622 594 43.25      
4 Π 622 594 43.25      
5 Π 117 112 1.48      
5 Π 117 112 1.48      

Unscaled Zero Point Vibrational Energy (zpe) 3434.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3279.9 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 CCD/6-311G**
B
0.15974

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.032
C2 0.000 0.000 -0.761
C3 0.000 0.000 0.544
O4 0.000 0.000 1.686

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27152.57623.7185
C21.27151.30472.4470
C32.57621.30471.1423
O43.71852.44701.1423

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