return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for N2O3 (Dinitrogen trioxide)

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 CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-334.099112
Energy at 298.15K 
HF Energy-333.228031
Nuclear repulsion energy165.318992
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
0.41498 0.15563 0.11318

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.707 -1.036 0.000
N2 0.000 0.615 0.000
O3 0.199 -1.739 0.000
O4 1.200 0.580 0.000
O5 -0.780 1.528 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.79621.14662.50022.5651
N21.79622.36181.20031.2007
O31.14662.36182.52583.4099
O42.50021.20032.52582.1947
O52.56511.20073.40992.1947

picture of Dinitrogen trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 111.548 N1 N2 O5 116.306
N2 N1 O3 104.584 O4 N2 O5 132.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability