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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-332.979213
Energy at 298.15K-332.981498
Nuclear repulsion energy160.107311
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 B1B95/3-21G*
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' 1601 1529 248.09      
2 A' 1475 1408 136.77      
3 A' 1180 1126 194.10      
4 A' 763 728 14.93      
5 A' 656 626 19.09      
6 A' 358 341 18.56      
7 A' 236 225 2.49      
8 A" 463 442 5.05      
9 A" 165 157 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 3446.8 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 3291.3 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 B1B95/3-21G*
ABC
0.40042 0.14492 0.10641

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.769 -1.047 0.000
N2 0.000 0.627 0.000
O3 0.175 -1.754 0.000
O4 1.241 0.497 0.000
O5 -0.743 1.624 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.84221.17932.53432.6708
N21.84222.38771.24771.2432
O31.17932.38772.49083.5005
O42.53431.24772.49082.2816
O52.67081.24323.50052.2816

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 108.678 N1 N2 O5 118.625
N2 N1 O3 102.182 O4 N2 O5 132.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.308      
2 N 0.396      
3 O -0.158      
4 O -0.269      
5 O -0.276      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.692 -1.610 0.000 1.752
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.043 1.446 0.000
y 1.446 -27.719 0.000
z 0.000 0.000 -23.790
Traceless
 xyz
x -3.288 1.446 0.000
y 1.446 -1.303 0.000
z 0.000 0.000 4.591
Polar
3z2-r29.182
x2-y2-1.324
xy1.446
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.811 -0.404 0.000
y -0.404 5.788 0.000
z 0.000 0.000 1.093


<r2> (average value of r2) Å2
<r2> 96.000
(<r2>)1/2 9.798