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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-333.964579
Energy at 298.15K-333.967159
HF Energy-333.234191
Nuclear repulsion energy168.153323
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 CID/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' 1994 1842 311.60      
2 A' 1933 1786 420.48      
3 A' 1516 1400 160.85      
4 A' 868 802 13.07      
5 A' 804 742 46.85      
6 A' 378 349 40.32      
7 A' 319 294 1.52      
8 A" 598 553 18.44      
9 A" 134 124 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 4272.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3946.0 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 CID/6-31G*
ABC
0.42232 0.16402 0.11814

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.657 -0.951 0.000
N2 0.000 0.568 0.000
O3 0.205 -1.706 0.000
O4 1.191 0.606 0.000
O5 -0.821 1.435 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.65511.14572.41642.3913
N21.65512.28291.19171.1937
O31.14572.28292.51293.3036
O42.41641.19172.51292.1761
O52.39131.19373.30362.1761

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 115.201 N1 N2 O5 113.155
N2 N1 O3 107.808 O4 N2 O5 131.645
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability