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All results from a given calculation for ClNO (Nitrosyl chloride)

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/SDD
 hartrees
Energy at 0K-588.599944
Energy at 298.15K 
HF Energy-588.599944
Nuclear repulsion energy84.697690
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/SDD
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' 1911 1720 974.61 14.25 0.42 0.59
2 A' 638 574 181.89 18.41 0.34 0.51
3 A' 374 336 114.49 46.69 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 1461.0 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1315.5 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/SDD
ABC
2.88220 0.18917 0.17752

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.534 -0.934 0.000
N2 0.000 0.973 0.000
O3 1.136 1.134 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.98052.6588
N21.98051.1471
O32.65881.1471

picture of Nitrosyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 113.761
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.138      
2 N 0.184      
3 O -0.046      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.567 1.602 0.000 1.700
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.256 -0.456 0.000
y -0.456 -23.750 0.000
z 0.000 0.000 -22.589
Traceless
 xyz
x -2.086 -0.456 0.000
y -0.456 0.173 0.000
z 0.000 0.000 1.913
Polar
3z2-r23.827
x2-y2-1.506
xy-0.456
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.951 2.334 0.000
y 2.334 6.001 0.000
z 0.000 0.000 0.917


<r2> (average value of r2) Å2
<r2> 61.839
(<r2>)1/2 7.864