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

using model chemistry: HSEh1PBE/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-589.898964
Energy at 298.15K 
HF Energy-589.898964
Nuclear repulsion energy85.769817
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/cc-pVTZ
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' 1957 1881 630.72 8.80 0.27 0.42
2 A' 633 608 120.33 3.14 0.34 0.51
3 A' 349 335 92.13 16.66 0.32 0.48

Unscaled Zero Point Vibrational Energy (zpe) 1469.2 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1412.0 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/cc-pVTZ
ABC
2.99112 0.19304 0.18134

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.524 -0.929 0.000
N2 0.000 0.964 0.000
O3 1.113 1.129 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.96402.6294
N21.96401.1252
O32.62941.1252

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 113.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.198      
2 N 0.135      
3 O 0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.930 1.715 0.000 1.951
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.663 0.369 0.000
y 0.369 -22.398 0.000
z 0.000 0.000 -22.414
Traceless
 xyz
x -1.257 0.369 0.000
y 0.369 0.641 0.000
z 0.000 0.000 0.616
Polar
3z2-r21.233
x2-y2-1.265
xy0.369
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.622 1.844 0.000
y 1.844 5.929 0.000
z 0.000 0.000 2.128


<r2> (average value of r2) Å2
<r2> 60.200
(<r2>)1/2 7.759