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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-334.563655
Energy at 298.15K-334.565901
HF Energy-333.351499
Nuclear repulsion energy162.541202
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/cc-pVTZ
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' 1852 1758 281.73      
2 A' 1813 1722 230.10      
3 A' 1324 1257 292.82      
4 A' 797 756 104.97      
5 A' 660 627 0.18      
6 A' 314 298 6.29      
7 A' 200 190 0.38      
8 A" 460 437 5.46      
9 A" 170 161 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 3795.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3603.0 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 MP2=FULL/cc-pVTZ
ABC
0.42328 0.14396 0.10742

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.712 -1.063 0.000
N2 0.000 0.634 0.000
O3 0.198 -1.766 0.000
O4 1.203 0.588 0.000
O5 -0.779 1.553 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.84031.15012.52812.6167
N21.84032.40871.20431.2046
O31.15012.40872.55933.4601
O42.52811.20432.55932.2052
O52.61671.20463.46012.2052

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 110.525 N1 N2 O5 116.947
N2 N1 O3 104.949 O4 N2 O5 132.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability