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

using model chemistry: B97D3/aug-cc-pVDZ

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 B97D3/aug-cc-pVDZ
 hartrees
Energy at 0K-535.310495
Energy at 298.15K 
HF Energy-535.310495
Nuclear repulsion energy44.346513
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 B97D3/aug-cc-pVDZ
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 829 829 1.70 14.88 0.19 0.32

Unscaled Zero Point Vibrational Energy (zpe) 414.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 414.7 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 B97D3/aug-cc-pVDZ
B
0.58322

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.104
Cl2 0.000 0.000 0.519

Atom - Atom Distances (Å)
  O1 Cl2
O11.6229
Cl21.6229

picture of Monochlorine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.464      
2 Cl 0.464      


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 1.324 1.324
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.310 0.000 0.000
y 0.000 -16.847 0.000
z 0.000 0.000 -17.391
Traceless
 xyz
x -1.191 0.000 0.000
y 0.000 1.003 0.000
z 0.000 0.000 0.187
Polar
3z2-r20.375
x2-y2-1.463
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.430 0.000 0.000
y 0.000 2.271 0.000
z 0.000 0.000 4.274


<r2> (average value of r2) Å2
<r2> 25.267
(<r2>)1/2 5.027