All results from a given calculation for ClNO_{2} (Nitryl chloride)
using model chemistry: MP2/ccpV(T+d)Z
States and conformations
State 
Conformation 
minimum conformation 
conformer description 
state description 
1 
1 
yes 
C2V 
^{1}A_{1} 
Energy calculated at MP2/ccpV(T+d)Z
 hartrees 
Energy at 0K  664.484313 
Energy at 298.15K  
Nuclear repulsion energy  153.812667 
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/ccpV(T+d)Z
Geometric Data calculated at MP2/ccpV(T+d)Z
Point Group is C_{2v}
Cartesians (Å)
Atom 
x (Å) 
y (Å) 
z (Å) 
Cl1 
0.000 
0.000 
1.275 
N2 
0.000 
0.000 
0.615 
O3 
0.000 
1.096 
1.085 
O4 
0.000 
1.096 
1.085 
Atom  Atom Distances (Å)

Cl1 
N2 
O3 
O4 
Cl1   1.8893  2.6018  2.6018 
N2  1.8893   1.1924  1.1924 

O3  2.6018  1.1924   2.1912 

O4  2.6018  1.1924  2.1912  
More geometry information
Calculated Bond Angles
atom1 
atom2 
atom3 
angle 

atom1 
atom2 
atom3 
angle 
Cl1 
N2 
O3 
113.247 

Cl1 
N2 
O4 
113.247 
O3 
N2 
O4 
133.506 

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability