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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-739.522068
Energy at 298.15K 
HF Energy-738.408480
Nuclear repulsion energy229.603680
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 CCSD/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.603 0.306 0.000
O2 0.000 0.820 0.000
N3 0.949 -0.278 0.000
O4 0.523 -1.384 0.000
O5 2.053 0.158 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.68342.61762.71513.6588
O21.68341.45162.26552.1573
N32.61761.45161.18531.1870
O42.71512.26551.18532.1724
O53.65882.15731.18702.1724

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 113.016 O2 N3 O4 118.090
O2 N3 O5 109.282 O4 N3 O5 132.628
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability