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

using model chemistry: ROMP2/6-311G*

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 ROMP2/6-311G*
 hartrees
Energy at 0K-664.257139
Energy at 298.15K-664.258546
HF Energy-663.533066
Nuclear repulsion energy152.072099
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 ROMP2/6-311G*
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' 1703 1703        
2 A' 875 875        
3 A' 622 622        
4 A' 391 391        
5 A' 249 249        
6 A" 375 375        

Unscaled Zero Point Vibrational Energy (zpe) 2106.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2106.8 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 ROMP2/6-311G*
ABC
0.60617 0.14747 0.11861

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.246 -0.268 0.000
O2 0.000 0.939 0.000
N3 1.354 0.422 0.000
O4 1.464 -0.740 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.73492.69052.7509
O21.73491.44952.2277
N32.69051.44951.1676
O42.75092.22771.1676

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 115.032 O2 N3 O4 116.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.186      
2 O -0.403      
3 N 0.405      
4 O -0.189      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 88.137
(<r2>)1/2 9.388