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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-334.158112
HF Energy-333.202652
Nuclear repulsion energy159.868630
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' 1867 1745 170.95      
2 A' 1795 1678 234.67      
3 A' 1324 1237 290.24      
4 A' 770 719 118.87      
5 A' 617 577 2.98      
6 A' 312 291 2.15      
7 A' 180 168 0.57      
8 A" 432 404 4.04      
9 A" 176 164 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 3736.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3491.0 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
0.42015 0.13793 0.10384

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 -0.793 -1.104 0.000
N2 0.000 0.662 0.000
O3 0.169 -1.776 0.000
O4 1.209 0.490 0.000
O5 -0.685 1.672 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.93581.17292.55872.7780
N21.93582.44391.22171.2200
O31.17292.44392.49293.5519
O42.55871.22172.49292.2329
O52.77801.22003.55192.2329

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 106.041 N1 N2 O5 121.694
N2 N1 O3 100.779 O4 N2 O5 132.265
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability