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

using model chemistry: mPW1PW91/3-21G*

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 mPW1PW91/3-21G*
 hartrees
Energy at 0K-661.953809
Energy at 298.15K-661.955336
HF Energy-661.953809
Nuclear repulsion energy150.095926
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 mPW1PW91/3-21G*
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' 1513 1437 183.81      
2 A' 835 793 8.69      
3 A' 670 636 47.66      
4 A' 588 558 51.96      
5 A' 234 222 0.07      
6 A" 354 336 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 2096.2 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 1990.6 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 mPW1PW91/3-21G*
ABC
0.57323 0.14664 0.11677

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.251 -0.228 0.000
O2 0.000 0.967 0.000
N3 1.398 0.380 0.000
O4 1.434 -0.815 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.72962.71732.7484
O21.72961.51612.2878
N32.71731.51611.1961
O42.74842.28781.1961

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 113.535 O2 N3 O4 114.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.137      
2 O -0.287      
3 N 0.365      
4 O -0.215      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.171 -0.475 0.000 0.505
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.074 1.204 0.000
y 1.204 -29.664 0.000
z 0.000 0.000 -27.359
Traceless
 xyz
x 1.437 1.204 0.000
y 1.204 -2.447 0.000
z 0.000 0.000 1.010
Polar
3z2-r22.020
x2-y22.590
xy1.204
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.753 0.096 0.000
y 0.096 3.146 0.000
z 0.000 0.000 1.403


<r2> (average value of r2) Å2
<r2> 88.924
(<r2>)1/2 9.430