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

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-330.417537
Energy at 298.15K-330.419388
Nuclear repulsion energy154.864755
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 B3LYP/STO-3G
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' 1766 1576 66.46      
2 A' 1682 1501 33.52      
3 A' 1290 1151 49.76      
4 A' 711 635 15.72      
5 A' 611 546 8.32      
6 A' 345 308 6.23      
7 A' 181 162 0.06      
8 A" 405 362 1.21      
9 A" 132 118 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 3561.6 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 3178.4 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 B3LYP/STO-3G
ABC
0.37774 0.13753 0.10082

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.148 -1.799 0.000
N2 -0.838 -1.038 0.000
O3 -0.704 1.715 0.000
O4 1.289 0.447 0.000
N5 0.000 0.624 0.000

Atom - Atom Distances (Å)
  O1 N2 O3 O4 N5
O11.24543.61512.51862.4269
N21.24542.75642.59451.8616
O33.61512.75642.36191.2982
O42.51862.59452.36191.3011
N52.42691.86161.29821.3011

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 72.540 N1 N2 O5 100.856
N2 N1 O3 38.752 O4 N2 O5 28.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.009      
2 N 0.087      
3 O -0.085      
4 O -0.096      
5 N 0.085      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.161 -1.115 0.000 1.127
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.960 0.805 0.000
y 0.805 -24.248 0.000
z 0.000 0.000 -21.555
Traceless
 xyz
x -3.058 0.805 0.000
y 0.805 -0.490 0.000
z 0.000 0.000 3.549
Polar
3z2-r27.097
x2-y2-1.712
xy0.805
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.714 -0.249 0.000
y -0.249 4.724 0.000
z 0.000 0.000 0.711


<r2> (average value of r2) Å2
<r2> 98.559
(<r2>)1/2 9.928