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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-334.127892
Energy at 298.15K-334.130221
HF Energy-333.221539
Nuclear repulsion energy163.594668
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 QCISD/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' 1836 1728 280.97      
2 A' 1745 1643 316.44      
3 A' 1388 1307 187.81      
4 A' 804 757 30.42      
5 A' 707 666 21.83      
6 A' 320 301 22.88      
7 A' 252 237 3.95      
8 A" 509 479 10.96      
9 A" 141 133 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 3850.6 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3625.0 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 QCISD/6-31G**
ABC
0.40894 0.15194 0.11078

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.699 -1.014 0.000
N2 0.000 0.603 0.000
O3 0.202 -1.750 0.000
O4 1.214 0.598 0.000
O5 -0.804 1.512 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.76141.16342.50072.5275
N21.76142.36251.21401.2133
O31.16342.36252.55703.4138
O42.50071.21402.55702.2158
O52.52751.21333.41382.2158

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 113.090 N1 N2 O5 115.105
N2 N1 O3 105.936 O4 N2 O5 131.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability