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All results from a given calculation for ClNO2 (Nitryl chloride)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-664.144971
Energy at 298.15K 
HF Energy-663.471180
Nuclear repulsion energy155.649216
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.44551 0.17506 0.12568

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.269
N2 0.000 0.000 -0.603
O3 0.000 1.088 -1.085
O4 0.000 -1.088 -1.085

Atom - Atom Distances (Å)
  Cl1 N2 O3 O4
Cl11.87252.59332.5933
N21.87251.19001.1900
O32.59331.19002.1766
O42.59331.19002.1766

picture of Nitryl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 113.858 Cl1 N2 O4 113.858
O3 N2 O4 132.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability