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All results from a given calculation for ClONO2 (Chlorine nitrate)

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-739.527315
Energy at 298.15K 
HF Energy-738.407294
Nuclear repulsion energy229.107123
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 QCISD/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.604 0.310 0.000
O2 0.000 0.825 0.000
N3 0.951 -0.283 0.000
O4 0.519 -1.389 0.000
O5 2.057 0.153 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.68472.62332.71963.6648
O21.68471.46022.27372.1642
N32.62331.46021.18701.1889
O42.71962.27371.18702.1775
O53.66482.16421.18892.1775

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 112.863 O2 N3 O4 118.022
O2 N3 O5 109.136 O4 N3 O5 132.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability