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

using model chemistry: ROMP2/6-31G(2df,p)

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 ROMP2/6-31G(2df,p)
 hartrees
Energy at 0K-150.920423
Energy at 298.15K-150.918861
HF Energy-150.468711
Nuclear repulsion energy45.751116
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 ROMP2/6-31G(2df,p)
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 2071 2071        
2 Σ 1090 1090        
3 Π 413 413        
3 Π 413 413        

Unscaled Zero Point Vibrational Energy (zpe) 1993.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1993.5 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 ROMP2/6-31G(2df,p)
B
0.38297

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.423
C2 0.000 0.000 -0.057
O3 0.000 0.000 1.110

Atom - Atom Distances (Å)
  C1 C2 O3
C11.36602.5322
C21.36601.1662
O32.53221.1662

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
Charges from optimized geometry at ROMP2/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.209      
2 C 0.493      
3 O -0.284      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 33.288
(<r2>)1/2 5.770