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

using model chemistry: B3LYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-590.175375
Energy at 298.15K 
HF Energy-590.175375
Nuclear repulsion energy84.971280
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 B3LYP/Def2TZVPP
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' 1914 1842 638.50 10.73 0.24 0.38
2 A' 613 590 106.11 2.81 0.40 0.57
3 A' 337 324 81.15 16.42 0.34 0.51

Unscaled Zero Point Vibrational Energy (zpe) 1431.8 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 1378.3 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 B3LYP/Def2TZVPP
ABC
2.97997 0.18844 0.17723

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.525 -0.943 0.000
N2 0.000 0.976 0.000
O3 1.115 1.150 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.99002.6591
N21.99001.1283
O32.65911.1283

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 114.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.216      
2 N 0.207      
3 O 0.009      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.923 1.725 0.000 1.956
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.839 0.340 0.000
y 0.340 -22.581 0.000
z 0.000 0.000 -22.524
Traceless
 xyz
x -1.286 0.340 0.000
y 0.340 0.600 0.000
z 0.000 0.000 0.686
Polar
3z2-r21.372
x2-y2-1.258
xy0.340
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.720 1.921 0.000
y 1.921 6.265 0.000
z 0.000 0.000 2.246


<r2> (average value of r2) Å2
<r2> 61.361
(<r2>)1/2 7.833