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 ClONO2 (Chlorine nitrate)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-739.105017
Energy at 298.15K 
HF Energy-738.253326
Nuclear repulsion energy228.160434
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.41039 0.09262 0.07557

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.615 0.287 0.000
O2 0.000 0.797 0.000
N3 0.946 -0.255 0.000
O4 0.551 -1.385 0.000
O5 2.054 0.200 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.69362.61742.73633.6695
O21.69361.41472.25112.1387
N32.61741.41471.19761.1975
O42.73632.25111.19762.1844
O53.66952.13871.19752.1844

picture of Chlorine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 114.422 O2 N3 O4 118.787
O2 N3 O5 109.634 O4 N3 O5 131.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability