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

using model chemistry: ROHF/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-572.221914
Energy at 298.15K-572.220198
HF Energy-572.221914
Nuclear repulsion energy52.916879
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/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 A 2437 2097 148.38      
2 A 38 33 0.14      
3 A 35 30 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 1255.0 cm-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 1080.2 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 ROHF/cc-pVDZ
B
0.05780

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.487 -0.934 0.000
C2 0.000 0.874 0.000
O3 1.035 1.329 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.87282.7272
C21.87281.1306
O32.72721.1306

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 128.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.002      
2 C 0.080      
3 O -0.078      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 -0.043 0.000 0.043
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.453 -0.001 0.000
y -0.001 -22.988 0.000
z 0.000 0.000 -22.988
Traceless
 xyz
x -0.465 -0.001 0.000
y -0.001 0.233 0.000
z 0.000 0.000 0.233
Polar
3z2-r20.465
x2-y2-0.465
xy-0.001
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> 158.528
(<r2>)1/2 12.591