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

using model chemistry: CISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G(2df,p)
 hartrees
Energy at 0K-334.141667
Energy at 298.15K-334.144321
Nuclear repulsion energy169.965024
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 CISD/6-31G(2df,p)
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 1994 301.43      
2 A' 1936 1936 434.81      
3 A' 1525 1525 142.34      
4 A' 885 885 9.03      
5 A' 818 818 48.32      
6 A' 390 390 42.09      
7 A' 325 325 1.34      
8 A" 631 631 18.25      
9 A" 141 141 0.93      

Unscaled Zero Point Vibrational Energy (zpe) 4322.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4322.8 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 CISD/6-31G(2df,p)
ABC
0.43086 0.16781 0.12077

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.648 -0.938 0.000
N2 0.000 0.562 0.000
O3 0.203 -1.687 0.000
O4 1.179 0.598 0.000
O5 -0.815 1.418 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.63411.13412.38712.3619
N21.63412.25871.17971.1820
O31.13412.25872.48523.2681
O42.38711.17972.48522.1563
O52.36191.18203.26812.1563

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 115.115 N1 N2 O5 113.026
N2 N1 O3 107.998 O4 N2 O5 131.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability