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

using model chemistry: MP4/6-31G(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 MP4/6-31G(2df,p)
 hartrees
Energy at 0K-334.404359
Energy at 298.15K-334.406423
Nuclear repulsion energy159.148029
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 MP4/6-31G(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' 1736 1736        
2 A' 1652 1652        
3 A' 1278 1278        
4 A' 747 747        
5 A' 560 560        
6 A' 278 278        
7 A' 187 187        
8 A" 427 427        
9 A" 172 172        

Unscaled Zero Point Vibrational Energy (zpe) 3518.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3518.8 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 MP4/6-31G(2df,p)
ABC
0.42326 0.13490 0.10230

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.815 -1.130 0.000
N2 0.000 0.678 0.000
O3 0.165 -1.781 0.000
O4 1.205 0.474 0.000
O5 -0.657 1.702 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.98301.17622.57842.8364
N21.98302.46421.22181.2165
O31.17622.46422.48243.5784
O42.57841.22182.48242.2300
O52.83641.21653.57842.2300

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 104.626 N1 N2 O5 123.078
N2 N1 O3 99.339 O4 N2 O5 132.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability