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

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

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/6-31G**
 hartrees
Energy at 0K-334.680997
Energy at 298.15K-334.683056
Nuclear repulsion energy159.497749
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/6-31G**
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' 1877 1851 307.01      
2 A' 1709 1685 253.51      
3 A' 1346 1328 243.78      
4 A' 778 767 51.81      
5 A' 613 604 6.74      
6 A' 272 269 11.40      
7 A' 196 193 0.70      
8 A" 419 413 4.43      
9 A" 142 140 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 3675.4 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 3625.0 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 PBEPBE/6-31G**
ABC
0.40969 0.13640 0.10233

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.744 -1.122 0.000
N2 0.000 0.663 0.000
O3 0.189 -1.809 0.000
O4 1.218 0.594 0.000
O5 -0.756 1.617 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.93361.15882.60672.7387
N21.93362.47841.21961.2172
O31.15882.47842.61373.5533
O42.60671.21962.61372.2227
O52.73871.21723.55332.2227

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 109.427 N1 N2 O5 118.971
N2 N1 O3 103.691 O4 N2 O5 131.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.171      
2 N 0.422      
3 O -0.031      
4 O -0.272      
5 O -0.290      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.439 -1.852 0.000 1.903
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.556 0.850 0.000
y 0.850 -26.743 0.000
z 0.000 0.000 -24.007
Traceless
 xyz
x -3.181 0.850 0.000
y 0.850 -0.461 0.000
z 0.000 0.000 3.642
Polar
3z2-r27.284
x2-y2-1.814
xy0.850
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.344 -0.184 0.000
y -0.184 6.897 0.000
z 0.000 0.000 1.787


<r2> (average value of r2) Å2
<r2> 98.896
(<r2>)1/2 9.945