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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-739.604208
Energy at 298.15K 
HF Energy-738.388123
Nuclear repulsion energy223.796127
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 MP4/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.612 0.381 0.000
O2 0.000 0.891 0.000
N3 0.979 -0.360 0.000
O4 0.464 -1.442 0.000
O5 2.105 0.057 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.69082.69492.76253.7310
O21.69081.58822.37782.2638
N32.69491.58821.19781.2007
O42.76252.37781.19782.2222
O53.73102.26381.20072.2222

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 110.501 O2 N3 O4 116.492
O2 N3 O5 107.715 O4 N3 O5 135.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability