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

using model chemistry: ROMP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-150.876810
Energy at 298.15K-150.875183
HF Energy-150.474579
Nuclear repulsion energy45.231481
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/aug-cc-pVDZ
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 2022 2022        
2 Σ 1055 1055        
3 Π 380 380        
3 Π 380 380        

Unscaled Zero Point Vibrational Energy (zpe) 1918.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1918.3 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/aug-cc-pVDZ
B
0.37371

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.442
C2 0.000 0.000 -0.054
O3 0.000 0.000 1.122

Atom - Atom Distances (Å)
  C1 C2 O3
C11.38782.5636
C21.38781.1758
O32.56361.1758

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.017      
2 C 0.319      
3 O -0.303      


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> 34.183
(<r2>)1/2 5.847