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

using model chemistry: B3PW91/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 B3PW91/STO-3G
 hartrees
Energy at 0K-330.338430
Energy at 298.15K-330.340300
Nuclear repulsion energy155.507793
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 B3PW91/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' 1796 1589 66.15      
2 A' 1728 1529 35.50      
3 A' 1317 1165 51.25      
4 A' 724 641 16.16      
5 A' 622 550 9.29      
6 A' 347 307 6.20      
7 A' 180 159 0.14      
8 A" 416 368 1.43      
9 A" 127 112 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 3627.8 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 3210.6 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 B3PW91/STO-3G
ABC
0.37821 0.13892 0.10160

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.820 -1.033 0.000
N2 0.000 0.620 0.000
O3 0.156 -1.799 0.000
O4 1.286 0.472 0.000
O5 -0.724 1.689 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.84541.24122.58882.7236
N21.84542.42391.29421.2913
O31.24122.42392.53643.5972
O42.58881.29422.53642.3497
O52.72361.29133.59722.3497

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 109.843 N1 N2 O5 119.478
N2 N1 O3 101.701 O4 N2 O5 130.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.087      
2 N 0.089      
3 O 0.009      
4 O -0.098      
5 O -0.087      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.150 -1.122 0.000 1.132
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.034 0.785 0.000
y 0.785 -24.288 0.000
z 0.000 0.000 -21.548
Traceless
 xyz
x -3.116 0.785 0.000
y 0.785 -0.497 0.000
z 0.000 0.000 3.613
Polar
3z2-r27.226
x2-y2-1.745
xy0.785
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.697 -0.268 0.000
y -0.268 4.614 0.000
z 0.000 0.000 0.705


<r2> (average value of r2) Å2
<r2> 97.974
(<r2>)1/2 9.898