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

using model chemistry: LSDA/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-663.099709
Energy at 298.15K-663.101211
HF Energy-663.099709
Nuclear repulsion energy151.232270
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/6-31+G**
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 1699 268.86      
2 A' 1059 1043 73.10      
3 A' 803 791 47.46      
4 A' 354 349 116.24      
5 A' 182 179 11.85      
6 A" 500 492 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 2311.4 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 2276.7 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/6-31+G**
ABC
0.60762 0.14177 0.11495

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.249 -0.450 0.000
O2 0.000 0.947 0.000
N3 1.219 0.606 0.000
O4 1.588 -0.522 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.87432.68522.8383
O21.87431.26612.1633
N32.68521.26611.1870
O42.83832.16331.1870

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 116.189 O2 N3 O4 123.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.002      
2 O 0.094      
3 N -0.087      
4 O -0.009      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.267 0.367 0.000 0.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.105 1.481 0.000
y 1.481 -29.158 0.000
z 0.000 0.000 -28.072
Traceless
 xyz
x -0.491 1.481 0.000
y 1.481 -0.569 0.000
z 0.000 0.000 1.060
Polar
3z2-r22.120
x2-y20.052
xy1.481
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.482 1.022 0.000
y 1.022 4.705 0.000
z 0.000 0.000 2.846


<r2> (average value of r2) Å2
<r2> 90.465
(<r2>)1/2 9.511