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

using model chemistry: wB97X-D/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-144.758307
Energy at 298.15K 
HF Energy-144.758307
Nuclear repulsion energy48.951110
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 wB97X-D/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 A' 1777 1777 540.77 12.53 0.23 0.37
2 A' 613 613 119.24 6.37 0.38 0.55
3 A' 366 366 48.27 17.10 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 1377.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1377.8 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 wB97X-D/LANL2DZ
ABC
2.76848 0.18095 0.16985

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.547 -0.955 0.000
N2 0.000 0.991 0.000
O3 1.162 1.161 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.02152.7199
N22.02151.1746
O32.71991.1746

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 114.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.138      
2 N 0.124      
3 O 0.014      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.860 1.717 0.000 1.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.844 -0.162 0.000
y -0.162 -22.332 0.000
z 0.000 0.000 -21.526
Traceless
 xyz
x -1.915 -0.162 0.000
y -0.162 0.353 0.000
z 0.000 0.000 1.562
Polar
3z2-r23.124
x2-y2-1.513
xy-0.162
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.725 2.232 0.000
y 2.232 5.429 0.000
z 0.000 0.000 0.768


<r2> (average value of r2) Å2
<r2> 51.042
(<r2>)1/2 7.144