return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/LANL2DZ

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 HF/LANL2DZ
 hartrees
Energy at 0K-89.484012
Energy at 298.15K 
HF Energy-89.484012
Nuclear repulsion energy4.004487
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 HF/LANL2DZ
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 2 2 0.00 0.00 0.55 0.71

Unscaled Zero Point Vibrational Energy (zpe) 0.9 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 0.8 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 HF/LANL2DZ
B
0.02805

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -5.032
Cl2 0.000 0.000 2.368

Atom - Atom Distances (Å)
  O1 Cl2
O17.4002
Cl27.4002

picture of Monochlorine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.000      
2 Cl 0.000      


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 -0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.901 0.000 0.000
y 0.000 -16.674 0.000
z 0.000 0.000 -14.460
Traceless
 xyz
x -2.334 0.000 0.000
y 0.000 -0.494 0.000
z 0.000 0.000 2.828
Polar
3z2-r25.657
x2-y2-1.227
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.148 0.000 0.000
y 0.000 0.351 0.000
z 0.000 0.000 0.849


<r2> (average value of r2) Å2
<r2> 252.041
(<r2>)1/2 15.876