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

using model chemistry: B1B95/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-335.007533
Energy at 298.15K-335.009822
Nuclear repulsion energy164.893345
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/cc-pVTZ
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' 1971 1886 404.61      
2 A' 1796 1719 396.95      
3 A' 1425 1364 267.37      
4 A' 839 803 38.89      
5 A' 701 671 24.36      
6 A' 302 289 30.14      
7 A' 216 207 0.25      
8 A" 495 474 9.19      
9 A" 149 143 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 3947.1 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 3777.8 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 B1B95/cc-pVTZ
ABC
0.42515 0.14936 0.11053

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.691 -1.054 0.000
N2 0.000 0.622 0.000
O3 0.198 -1.750 0.000
O4 1.190 0.610 0.000
O5 -0.783 1.518 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.81341.12842.51152.5743
N21.81342.37981.18981.1898
O31.12842.37982.55943.4116
O42.51151.18982.55942.1715
O52.57431.18983.41162.1715

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 111.814 N1 N2 O5 116.463
N2 N1 O3 105.619 O4 N2 O5 131.723
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.121      
2 N 0.272      
3 O 0.040      
4 O -0.217      
5 O -0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.537 -2.094 0.000 2.162
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.197 0.945 0.000
y 0.945 -27.362 0.000
z 0.000 0.000 -23.939
Traceless
 xyz
x -3.547 0.945 0.000
y 0.945 -0.794 0.000
z 0.000 0.000 4.341
Polar
3z2-r28.681
x2-y2-1.835
xy0.945
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.572 -0.216 0.000
y -0.216 6.755 0.000
z 0.000 0.000 2.068


<r2> (average value of r2) Å2
<r2> 93.034
(<r2>)1/2 9.645