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

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-39.858690
Energy at 298.15K 
HF Energy-39.858690
Nuclear repulsion energy31.619576
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/CEP-121G
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' 1867 1704 860.51 15.43 0.62 0.77
2 A' 648 592 199.08 20.30 0.34 0.51
3 A' 380 347 125.05 55.51 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 1447.7 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1321.1 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/CEP-121G
ABC
2.83317 0.19361 0.18123

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.542 -0.914 0.000
N2 0.000 0.957 0.000
O3 1.151 1.105 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.94742.6352
N21.94741.1609
O32.63521.1609

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 113.518
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.060      
2 N 0.045      
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
  0.484 1.362 0.000 1.446
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.705 -0.374 0.000
y -0.374 -23.313 0.000
z 0.000 0.000 -22.091
Traceless
 xyz
x -2.004 -0.374 0.000
y -0.374 0.085 0.000
z 0.000 0.000 1.918
Polar
3z2-r23.837
x2-y2-1.393
xy-0.374
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.307 2.300 0.000
y 2.300 6.029 0.000
z 0.000 0.000 1.220


<r2> (average value of r2) Å2
<r2> 42.357
(<r2>)1/2 6.508