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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-332.002329
Energy at 298.15K-332.004294
HF Energy-331.240806
Nuclear repulsion energy153.805447
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=FULL/3-21G
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' 1737 1659 6.35      
2 A' 1293 1235 54.61      
3 A' 1084 1035 234.53      
4 A' 716 684 80.66      
5 A' 532 508 13.98      
6 A' 344 328 0.11      
7 A' 111 106 5.70      
8 A" 396 379 0.97      
9 A" 198 189 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3205.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3060.6 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=FULL/3-21G
ABC
0.41382 0.12697 0.09716

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.964 -1.152 0.000
N2 0.000 0.697 0.000
O3 0.119 -1.762 0.000
O4 1.217 0.283 0.000
O5 -0.493 1.877 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N12.08531.24362.61103.0646
N22.08532.46271.28581.2780
O31.24362.46272.32193.6901
O42.61101.28582.32192.3373
O53.06461.27803.69012.3373

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 98.753 N1 N2 O5 129.778
N2 N1 O3 91.881 O4 N2 O5 131.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability