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

using model chemistry: PBEPBE/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 PBEPBE/6-311G*
 hartrees
Energy at 0K-573.206415
Energy at 298.15K-573.205842
HF Energy-573.206415
Nuclear repulsion energy77.748974
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 PBEPBE/6-311G*
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' 1892 1872 346.08      
2 A' 597 591 94.89      
3 A' 350 347 26.67      

Unscaled Zero Point Vibrational Energy (zpe) 1419.5 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1404.7 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 PBEPBE/6-311G*
ABC
5.06620 0.19001 0.18314

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.507 -0.910 0.000
C2 0.000 0.847 0.000
O3 1.077 1.298 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.82862.7175
C21.82861.1679
O32.71751.1679

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 128.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.019      
2 C 0.125      
3 O -0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.239 0.028 0.000 0.241
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.579 -0.640 0.000
y -0.640 -23.419 0.000
z 0.000 0.000 -22.856
Traceless
 xyz
x -1.442 -0.640 0.000
y -0.640 0.299 0.000
z 0.000 0.000 1.143
Polar
3z2-r22.287
x2-y2-1.161
xy-0.640
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.021 1.462 0.000
y 1.462 5.384 0.000
z 0.000 0.000 1.789


<r2> (average value of r2) Å2
<r2> 60.264
(<r2>)1/2 7.763