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

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-665.185839
Energy at 298.15K-665.187303
HF Energy-665.185839
Nuclear repulsion energy152.023684
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 B3PW91/6-311G**
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' 1758 1693 318.45      
2 A' 902 869 18.77      
3 A' 761 733 54.88      
4 A' 355 342 67.89      
5 A' 201 194 11.63      
6 A" 461 444 1.92      

Unscaled Zero Point Vibrational Energy (zpe) 2219.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2137.2 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 B3PW91/6-311G**
ABC
0.63421 0.14202 0.11604

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.258 -0.389 0.000
O2 0.000 0.916 0.000
N3 1.266 0.555 0.000
O4 1.565 -0.575 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.81292.69512.8291
O21.81291.31702.1619
N32.69511.31701.1687
O42.82912.16191.1687

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 118.007 O2 N3 O4 120.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.077      
2 O -0.220      
3 N 0.298      
4 O -0.155      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.083 -0.010 0.000 0.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.517 1.658 0.000
y 1.658 -29.242 0.000
z 0.000 0.000 -27.782
Traceless
 xyz
x -0.004 1.658 0.000
y 1.658 -1.093 0.000
z 0.000 0.000 1.097
Polar
3z2-r22.195
x2-y20.726
xy1.658
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.132 0.876 0.000
y 0.876 3.575 0.000
z 0.000 0.000 1.655


<r2> (average value of r2) Å2
<r2> 89.625
(<r2>)1/2 9.467