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All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: CCD/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at CCD/cc-pVQZ
 hartrees
Energy at 0K-151.025172
Energy at 298.15K-151.023685
HF Energy-150.530441
Nuclear repulsion energy46.249936
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/cc-pVQZ
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 2130 2130 353.84      
2 Σ 1120 1120 9.20      
3 Π 451 451 37.75      
3 Π 451 451 37.75      

Unscaled Zero Point Vibrational Energy (zpe) 2076.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2076.2 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 CCD/cc-pVQZ
B
0.39021

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.412
C2 0.000 0.000 -0.051
O3 0.000 0.000 1.097

Atom - Atom Distances (Å)
  C1 C2 O3
C11.36112.5089
C21.36111.1478
O32.50891.1478

picture of Dicarbon monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability