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

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-566.951362
Energy at 298.15K-566.950789
HF Energy-566.951362
Nuclear repulsion energy75.847818
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 M06-2X/STO-3G
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' 2022 2022 76.61      
2 A' 653 653 49.67      
3 A' 393 393 6.90      

Unscaled Zero Point Vibrational Energy (zpe) 1533.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1533.8 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 M06-2X/STO-3G
ABC
4.30864 0.18329 0.17581

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.533 -0.919 0.000
C2 0.000 0.889 0.000
O3 1.133 1.285 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.88512.7629
C21.88511.2000
O32.76291.2000

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 125.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.119      
2 C 0.214      
3 O -0.095      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.342 0.997 0.000 1.054
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.375 -0.898 0.000
y -0.898 -21.412 0.000
z 0.000 0.000 -20.394
Traceless
 xyz
x -1.472 -0.898 0.000
y -0.898 -0.028 0.000
z 0.000 0.000 1.500
Polar
3z2-r23.000
x2-y2-0.963
xy-0.898
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.464 1.020 0.000
y 1.020 2.807 0.000
z 0.000 0.000 0.533


<r2> (average value of r2) Å2
<r2> 60.773
(<r2>)1/2 7.796