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

using model chemistry: B3PW91/3-21G*

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 B3PW91/3-21G*
 hartrees
Energy at 0K-661.875218
Energy at 298.15K-661.876706
HF Energy-661.875218
Nuclear repulsion energy149.315072
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 B3PW91/3-21G*
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' 1490 1430 181.94      
2 A' 819 786 5.96      
3 A' 659 632 45.94      
4 A' 564 541 43.68      
5 A' 224 215 0.11      
6 A" 355 341 1.67      

Unscaled Zero Point Vibrational Energy (zpe) 2055.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1972.0 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 B3PW91/3-21G*
ABC
0.56943 0.14471 0.11539

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.259 -0.228 0.000
O2 0.000 0.970 0.000
N3 1.405 0.381 0.000
O4 1.446 -0.819 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.73802.73262.7683
O21.73801.52352.3000
N32.73261.52351.2004
O42.76832.30001.2004

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 113.662 O2 N3 O4 114.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.131      
2 O -0.274      
3 N 0.353      
4 O -0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.170 -0.460 0.000 0.490
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.062 1.177 0.000
y 1.177 -29.589 0.000
z 0.000 0.000 -27.355
Traceless
 xyz
x 1.411 1.177 0.000
y 1.177 -2.381 0.000
z 0.000 0.000 0.970
Polar
3z2-r21.941
x2-y22.528
xy1.177
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.877 0.093 0.000
y 0.093 3.166 0.000
z 0.000 0.000 1.404


<r2> (average value of r2) Å2
<r2> 89.759
(<r2>)1/2 9.474