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

using model chemistry: PBE1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/6-311G**
 hartrees
Energy at 0K-589.842252
Energy at 298.15K 
HF Energy-589.842252
Nuclear repulsion energy84.795727
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 PBE1PBE/6-311G**
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' 2005 1923 703.29 8.94 0.26 0.41
2 A' 618 593 120.74 3.68 0.41 0.58
3 A' 333 320 92.03 18.00 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 1478.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1418.1 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 PBE1PBE/6-311G**
ABC
2.97920 0.18693 0.17590

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.522 -0.951 0.000
N2 0.000 0.985 0.000
O3 1.109 1.158 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.00492.6661
N22.00491.1228
O32.66611.1228

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 113.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.173      
2 N 0.137      
3 O 0.036      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.122 2.128 0.000 2.406
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.173 0.331 0.000
y 0.331 -22.744 0.000
z 0.000 0.000 -22.840
Traceless
 xyz
x -1.381 0.331 0.000
y 0.331 0.762 0.000
z 0.000 0.000 0.618
Polar
3z2-r21.237
x2-y2-1.429
xy0.331
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.047 2.044 0.000
y 2.044 5.860 0.000
z 0.000 0.000 1.397


<r2> (average value of r2) Å2
<r2> 61.886
(<r2>)1/2 7.867