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

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
Energy calculated at G3B3
 hartrees
Energy at 0K-334.834401
Energy at 298.15K-334.828473
Nuclear repulsion energy 
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 B3LYP/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' 1939 1862 356.43      
2 A' 1763 1693 311.41      
3 A' 1396 1340 260.73      
4 A' 809 777 44.52      
5 A' 668 642 15.61      
6 A' 295 284 18.97      
7 A' 219 211 1.69      
8 A" 463 445 7.71      
9 A" 146 140 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 3848.8 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 3696.0 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 B3LYP/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G* Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.712 -1.078 0.000
N2 0.000 0.636 0.000
O3 0.197 -1.779 0.000
O4 1.208 0.610 0.000
O5 -0.782 1.556 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.85621.14782.55642.6348
N21.85622.42261.20811.2073
O31.14782.42262.59333.4751
O42.55641.20812.59332.2033
O52.63481.20733.47512.2033

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 111.314 N1 N2 O5 117.065
N2 N1 O3 105.044 O4 N2 O5 131.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability