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

using model chemistry: HF/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C*V 2Σ

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at HF/3-21G*
Rotational Constants (cm-1) from geometry optimized at HF/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C*V)

Jump to S1C1
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-569.466663
Energy at 298.15K-569.464797
HF Energy-569.466663
Nuclear repulsion energy57.235810
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 HF/3-21G*
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 2334 2107 103.25      
2 Σ 83 75 0.85      
3 Π 80 72 1.11      
3 Π 80 72 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 1288.5 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1163.0 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 HF/3-21G*
B
0.07543

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.679
C2 0.000 0.000 -1.394
O3 0.000 0.000 -2.521

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl13.07284.2000
C23.07281.1272
O34.20001.1272

picture of carbonyl monochloride state 1 conformation 2
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 HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.016      
2 C 0.452      
3 O -0.436      


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 0.084 0.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.004 0.000 0.000
y 0.000 -23.004 0.000
z 0.000 0.000 -25.226
Traceless
 xyz
x 1.111 0.000 0.000
y 0.000 1.111 0.000
z 0.000 0.000 -2.222
Polar
3z2-r2-4.445
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 1.655 0.000 0.000
y 0.000 1.655 0.000
z 0.000 0.000 3.072


<r2> (average value of r2) Å2
<r2> 125.253
(<r2>)1/2 11.192