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

using model chemistry: HSEh1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-583.111583
Energy at 298.15K 
HF Energy-583.111583
Nuclear repulsion energy83.409038
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 HSEh1PBE/STO-3G
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' 1809 1597 103.66 3.88 0.19 0.31
2 A' 733 647 74.13 5.66 0.29 0.45
3 A' 432 381 13.06 6.78 0.44 0.61

Unscaled Zero Point Vibrational Energy (zpe) 1486.6 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 1312.8 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 HSEh1PBE/STO-3G
ABC
2.49295 0.19129 0.17766

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.579 -0.895 0.000
N2 0.000 0.960 0.000
O3 1.230 1.062 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.94362.6653
N21.94361.2343
O32.66531.2343

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 112.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.163      
2 N 0.131      
3 O 0.032      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.139 1.468 0.000 1.858
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.833 0.243 0.000
y 0.243 -21.104 0.000
z 0.000 0.000 -20.141
Traceless
 xyz
x -1.211 0.243 0.000
y 0.243 -0.117 0.000
z 0.000 0.000 1.327
Polar
3z2-r22.655
x2-y2-0.729
xy0.243
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.746 1.472 0.000
y 1.472 2.887 0.000
z 0.000 0.000 0.434


<r2> (average value of r2) Å2
<r2> 60.039
(<r2>)1/2 7.749