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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-739.286848
Energy at 298.15K-739.289249
HF Energy-738.337394
Nuclear repulsion energy224.890470
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1978 1880 191.02      
2 A' 1332 1266 237.55      
3 A' 796 756 177.34      
4 A' 776 737 31.41      
5 A' 530 504 90.72      
6 A' 399 379 102.98      
7 A' 250 238 1.34      
8 A" 714 679 9.63      
9 A" 125 119 0.93      

Unscaled Zero Point Vibrational Energy (zpe) 3450.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3278.4 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 MP2/6-311G**
ABC
0.39483 0.08993 0.07325

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.627 0.348 0.000
O2 0.000 0.861 0.000
N3 0.981 -0.331 0.000
O4 0.511 -1.424 0.000
O5 2.088 0.113 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.70582.69502.77633.7220
O21.70581.54422.34132.2179
N32.69501.54421.18951.1922
O42.77632.34131.18952.2018
O53.72202.21791.19222.2018

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 111.943 O2 N3 O4 117.246
O2 N3 O5 107.591 O4 N3 O5 135.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability