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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-334.296573
Energy at 298.15K-334.298762
HF Energy-333.299653
Nuclear repulsion energy161.214701
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 MP2/6-311G**
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 1774 214.76      
2 A' 1818 1727 253.32      
3 A' 1328 1262 321.18      
4 A' 795 756 124.09      
5 A' 639 607 0.87      
6 A' 301 286 3.07      
7 A' 189 179 0.29      
8 A" 443 420 3.95      
9 A" 173 164 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 3775.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3587.8 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 MP2/6-311G**
ABC
0.42100 0.14031 0.10524

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.755 -1.096 0.000
N2 0.000 0.656 0.000
O3 0.181 -1.777 0.000
O4 1.204 0.541 0.000
O5 -0.725 1.621 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.90751.15742.55272.7178
N21.90752.43961.20931.2076
O31.15742.43962.53373.5173
O42.55271.20932.53372.2109
O52.71781.20763.51732.2109

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 107.864 N1 N2 O5 119.797
N2 N1 O3 102.734 O4 N2 O5 132.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability