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All results from a given calculation for ClO (Monochlorine monoxide)

using model chemistry: PBE1PBE/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at PBE1PBE/cc-pCVTZ
 hartrees
Energy at 0K-535.128566
Energy at 298.15K 
HF Energy-535.128566
Nuclear repulsion energy46.036679
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 PBE1PBE/cc-pCVTZ
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 897 897 4.67 11.97 0.27 0.42

Unscaled Zero Point Vibrational Energy (zpe) 448.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 448.6 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 PBE1PBE/cc-pCVTZ
B
0.62853

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.063
Cl2 0.000 0.000 0.500

Atom - Atom Distances (Å)
  O1 Cl2
O11.5633
Cl21.5633

picture of Monochlorine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.223      
2 Cl 0.223      


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 1.294 1.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.957 0.000 0.000
y 0.000 -16.660 0.000
z 0.000 0.000 -17.129
Traceless
 xyz
x -1.062 0.000 0.000
y 0.000 0.883 0.000
z 0.000 0.000 0.179
Polar
3z2-r20.359
x2-y2-1.297
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.613 0.000 0.000
y 0.000 1.621 0.000
z 0.000 0.000 3.550


<r2> (average value of r2) Å2
<r2> 24.068
(<r2>)1/2 4.906