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

using model chemistry: PBE1PBE/3-21G

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/3-21G
 hartrees
Energy at 0K-586.950513
Energy at 298.15K 
HF Energy-586.950513
Nuclear repulsion energy83.930754
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/3-21G
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' 1603 1539 416.67 6.04 0.25 0.40
2 A' 618 593 126.99 4.20 0.38 0.55
3 A' 354 340 63.34 14.02 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 1287.4 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1236.4 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/3-21G
ABC
2.73565 0.18785 0.17578

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.548 -0.930 0.000
N2 0.000 0.978 0.000
O3 1.164 1.121 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.98502.6719
N21.98501.1726
O32.67191.1726

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 113.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.133      
2 N 0.294      
3 O -0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.713 1.552 0.000 1.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.330 0.089 0.000
y 0.089 -22.685 0.000
z 0.000 0.000 -22.354
Traceless
 xyz
x -1.811 0.089 0.000
y 0.089 0.657 0.000
z 0.000 0.000 1.154
Polar
3z2-r22.308
x2-y2-1.645
xy0.089
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.017 1.912 0.000
y 1.912 4.999 0.000
z 0.000 0.000 1.298


<r2> (average value of r2) Å2
<r2> 61.841
(<r2>)1/2 7.864