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All results from a given calculation for ClCO (carbonyl monochloride)

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-572.339310
Energy at 298.15K-572.338884
HF Energy-572.063515
Nuclear repulsion energy73.221358
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
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1925 1925        
2 A' 922 922        
3 A' 370 370        

Unscaled Zero Point Vibrational Energy (zpe) 1608.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1608.7 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
ABC
4.82596 0.16534 0.15986

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.510 -0.997 0.000
C2 0.000 0.925 0.000
O3 1.084 1.426 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.98862.9007
C21.98861.1944
O32.90071.1944

picture of carbonyl monochloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 C2 O3 129.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.013      
2 C 0.397      
3 O -0.384      


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> 67.486
(<r2>)1/2 8.215