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

using model chemistry: PBEPBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-334.699735
Energy at 298.15K-334.701742
Nuclear repulsion energy159.100376
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 PBEPBE/6-31+G**
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' 1878 1857 374.41      
2 A' 1675 1656 338.67      
3 A' 1334 1319 238.99      
4 A' 775 766 47.17      
5 A' 605 598 11.11      
6 A' 262 259 15.60      
7 A' 187 185 0.11      
8 A" 415 411 4.93      
9 A" 130 129 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 3630.8 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 3589.4 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 PBEPBE/6-31+G**
ABC
0.40503 0.13517 0.10135

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.722 -1.130 0.000
N2 0.000 0.663 0.000
O3 0.200 -1.828 0.000
O4 1.220 0.644 0.000
O5 -0.788 1.592 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.93331.15612.63012.7234
N21.93332.49901.21971.2185
O31.15612.49902.67383.5601
O42.63011.21972.67382.2205
O52.72341.21853.56012.2205

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 111.025 N1 N2 O5 117.764
N2 N1 O3 105.185 O4 N2 O5 131.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.124      
2 N -0.107      
3 O 0.264      
4 O -0.022      
5 O -0.011      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.481 -2.173 0.000 2.226
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.448 -0.047 0.000
y -0.047 8.370 0.000
z 0.000 0.000 2.530


<r2> (average value of r2) Å2
<r2> 100.341
(<r2>)1/2 10.017