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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-739.111197
Energy at 298.15K-739.113812
HF Energy-738.252012
Nuclear repulsion energy227.593990
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 CCD/6-31G*
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' 1908 1806 365.67      
2 A' 1408 1333 262.38      
3 A' 859 813 201.27      
4 A' 846 801 43.74      
5 A' 656 621 34.29      
6 A' 480 454 1.60      
7 A' 278 263 0.04      
8 A" 753 713 17.29      
9 A" 121 114 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 3653.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3458.0 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 CCD/6-31G*
ABC
0.40746 0.09224 0.07522

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.617 0.291 0.000
O2 0.000 0.797 0.000
N3 0.948 -0.257 0.000
O4 0.551 -1.389 0.000
O5 2.057 0.199 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.69462.62262.74293.6748
O21.69461.41782.25492.1417
N32.62261.41781.19941.1994
O42.74292.25491.19942.1888
O53.67482.14171.19942.1888

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 114.550 O2 N3 O4 118.749
O2 N3 O5 109.553 O4 N3 O5 131.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability