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: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-334.155964
Energy at 298.15K-334.158103
HF Energy-333.202694
Nuclear repulsion energy159.878240
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=FULL/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' 1868 1760 170.90      
2 A' 1795 1691 234.67      
3 A' 1324 1247 290.18      
4 A' 770 725 118.84      
5 A' 617 582 2.97      
6 A' 312 294 2.16      
7 A' 180 169 0.57      
8 A" 432 407 4.04      
9 A" 176 166 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 3736.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3520.5 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=FULL/6-31G*
ABC
0.42014 0.13796 0.10386

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.726 -1.069 0.000
N2 0.000 0.640 0.000
O3 0.200 -1.779 0.000
O4 1.218 0.579 0.000
O5 -0.782 1.576 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.85711.16692.54902.6452
N21.85712.42731.21971.2196
O31.16692.42732.56853.4954
O42.54901.21972.56852.2351
O52.64521.21963.49542.2351

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 110.154 N1 N2 O5 117.069
N2 N1 O3 104.450 O4 N2 O5 132.777
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability