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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-573.436366
Energy at 298.15K-573.435718
HF Energy-573.436366
Nuclear repulsion energy76.327005
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 BLYP/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' 1882 1868 299.83      
2 A' 560 556 72.70      
3 A' 307 304 27.65      

Unscaled Zero Point Vibrational Energy (zpe) 1374.4 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 1363.9 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 BLYP/6-31G**
ABC
4.98600 0.18210 0.17568

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.508 -0.936 0.000
C2 0.000 0.871 0.000
O3 1.079 1.337 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.87692.7721
C21.87691.1755
O32.77211.1755

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 129.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.007      
2 C 0.194      
3 O -0.187      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.213 0.166 0.000 0.270
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.094 -0.732 0.000
y -0.732 -22.881 0.000
z 0.000 0.000 -22.414
Traceless
 xyz
x -1.446 -0.732 0.000
y -0.732 0.373 0.000
z 0.000 0.000 1.074
Polar
3z2-r22.148
x2-y2-1.213
xy-0.732
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.031 1.402 0.000
y 1.402 5.207 0.000
z 0.000 0.000 1.842


<r2> (average value of r2) Å2
<r2> 61.890
(<r2>)1/2 7.867