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

using model chemistry: HF/SDD

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 HF/SDD
 hartrees
Energy at 0K-663.369149
Energy at 298.15K-663.370799
HF Energy-663.369149
Nuclear repulsion energy150.369183
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 HF/SDD
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' 1813 1632 336.85      
2 A' 936 843 129.45      
3 A' 798 719 145.27      
4 A' 665 598 28.92      
5 A' 262 236 0.28      
6 A" 318 287 6.37      

Unscaled Zero Point Vibrational Energy (zpe) 2396.1 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 2157.5 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 HF/SDD
ABC
0.63086 0.13891 0.11385

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.279 -0.335 0.000
O2 0.000 0.910 0.000
N3 1.338 0.512 0.000
O4 1.548 -0.646 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.78442.75032.8442
O21.78441.39542.1947
N32.75031.39541.1774
O42.84422.19471.1774

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 119.244 O2 N3 O4 116.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.233      
2 O -0.430      
3 N 0.393      
4 O -0.196      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.443 -0.552 0.000 0.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.686 2.200 0.000
y 2.200 -31.284 0.000
z 0.000 0.000 -27.752
Traceless
 xyz
x 0.832 2.200 0.000
y 2.200 -3.064 0.000
z 0.000 0.000 2.232
Polar
3z2-r24.464
x2-y22.598
xy2.200
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.148 0.868 0.000
y 0.868 3.518 0.000
z 0.000 0.000 1.130


<r2> (average value of r2) Å2
<r2> 91.470
(<r2>)1/2 9.564