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

using model chemistry: ROHF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROHF/6-311G*
 hartrees
Energy at 0K-572.243269
Energy at 298.15K 
HF Energy-572.243269
Nuclear repulsion energy53.178496
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 ROHF/6-311G*
Rotational Constants (cm-1) from geometry optimized at ROHF/6-311G*
B
0.05837

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.918
C2 0.000 0.000 -1.698
O3 0.000 0.000 -2.802

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl13.61614.7202
C23.61611.1041
O34.72021.1041

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 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.004      
2 C 0.190      
3 O -0.185      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.010 0.010
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.464 0.000 0.000
y 0.000 -23.464 0.000
z 0.000 0.000 -23.965
Traceless
 xyz
x 0.250 0.000 0.000
y 0.000 0.250 0.000
z 0.000 0.000 -0.501
Polar
3z2-r2-1.001
x2-y20.000
xy0.000
xz0.000
yz0.000


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> 157.419
(<r2>)1/2 12.547