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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-664.983736
Energy at 298.15K-664.985076
HF Energy-664.983736
Nuclear repulsion energy149.531202
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 PBEPBE/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' 1641 1621 273.47      
2 A' 939 928 38.02      
3 A' 767 757 45.54      
4 A' 289 286 90.92      
5 A' 155 153 29.32      
6 A" 484 478 1.07      

Unscaled Zero Point Vibrational Energy (zpe) 2137.4 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 2111.6 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 PBEPBE/Def2TZVPP
ABC
0.61617 0.13565 0.11118

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.257 -0.341 0.000
O2 0.000 0.927 0.000
N3 1.317 0.513 0.000
O4 1.519 -0.650 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.78562.71242.7928
O21.78561.38092.1893
N32.71241.38091.1803
O42.79282.18931.1803

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 117.303 O2 N3 O4 117.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.079      
2 O -0.005      
3 N 0.228      
4 O -0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.322 0.340 0.000 0.468
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.653 1.421 0.000
y 1.421 -28.679 0.000
z 0.000 0.000 -27.720
Traceless
 xyz
x -0.453 1.421 0.000
y 1.421 -0.492 0.000
z 0.000 0.000 0.945
Polar
3z2-r21.891
x2-y20.026
xy1.421
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.442 1.046 0.000
y 1.046 4.509 0.000
z 0.000 0.000 2.590


<r2> (average value of r2) Å2
<r2> 92.652
(<r2>)1/2 9.626