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

using model chemistry: LSDA/6-31G(2df,p)

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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-663.107713
Energy at 298.15K-663.109251
HF Energy-663.107713
Nuclear repulsion energy153.360311
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 LSDA/6-31G(2df,p)
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' 1725 1697 208.29      
2 A' 1028 1011 43.93      
3 A' 823 810 37.10      
4 A' 356 350 104.45      
5 A' 199 195 13.94      
6 A" 506 498 0.78      

Unscaled Zero Point Vibrational Energy (zpe) 2317.4 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 2280.4 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 LSDA/6-31G(2df,p)
ABC
0.61026 0.14857 0.11948

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.225 -0.419 0.000
O2 0.000 0.942 0.000
N3 1.217 0.578 0.000
O4 1.539 -0.558 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.83122.63762.7679
O21.83121.27032.1494
N32.63761.27031.1808
O42.76792.14941.1808

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 115.328 O2 N3 O4 122.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.032      
2 O -0.110      
3 N 0.280      
4 O -0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.259 0.373 0.000 0.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.203 1.314 0.000
y 1.314 -28.086 0.000
z 0.000 0.000 -27.328
Traceless
 xyz
x -0.497 1.314 0.000
y 1.314 -0.320 0.000
z 0.000 0.000 0.817
Polar
3z2-r21.633
x2-y2-0.118
xy1.314
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.506 0.849 0.000
y 0.849 4.059 0.000
z 0.000 0.000 2.586


<r2> (average value of r2) Å2
<r2> 87.158
(<r2>)1/2 9.336