return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROMP2/TZVP

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/TZVP
 hartrees
Energy at 0K-664.287109
Energy at 298.15K-664.288363
HF Energy-663.550412
Nuclear repulsion energy150.868472
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/TZVP
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' 1756 1756        
2 A' 847 847        
3 A' 659 659        
4 A' 289 289        
5 A' 239 239        
6 A" 331 331        

Unscaled Zero Point Vibrational Energy (zpe) 2060.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2060.3 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/TZVP
ABC
0.59113 0.14552 0.11677

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.255 -0.208 0.000
O2 0.000 0.963 0.000
N3 1.411 0.338 0.000
O4 1.432 -0.816 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.71662.72162.7551
O21.71661.54332.2841
N32.72161.54331.1549
O42.75512.28411.1549

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 113.101 O2 N3 O4 114.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.081      
2 O -0.306      
3 N 0.321      
4 O -0.096      


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> 89.087
(<r2>)1/2 9.439