return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-588.376032
Energy at 298.15K-588.376741
Nuclear repulsion energy85.761891
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 LSDA/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' 1885 1865 514.27      
2 A' 633 626 100.43      
3 A' 356 352 58.44      

Unscaled Zero Point Vibrational Energy (zpe) 1436.7 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 1421.1 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 LSDA/cc-pVTZ
ABC
2.98743 0.19381 0.18201

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.528 -0.922 0.000
N2 0.000 0.954 0.000
O3 1.123 1.124 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.94952.6295
N21.94951.1358
O32.62951.1358

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 114.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.137      
2 N 0.058      
3 O 0.079      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.802 1.292 0.000 1.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.783 0.440 0.000
y 0.440 -22.563 0.000
z 0.000 0.000 -22.457
Traceless
 xyz
x -1.273 0.440 0.000
y 0.440 0.557 0.000
z 0.000 0.000 0.716
Polar
3z2-r21.432
x2-y2-1.220
xy0.440
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.695 1.887 0.000
y 1.887 5.950 0.000
z 0.000 0.000 2.137


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000