return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B1B95/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 B1B95/STO-3G
 hartrees
Energy at 0K-330.381105
Energy at 298.15K-330.383118
Nuclear repulsion energy156.471924
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/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' 1812 1600 67.88      
2 A' 1747 1543 35.56      
3 A' 1325 1170 51.44      
4 A' 723 639 16.23      
5 A' 632 558 8.97      
6 A' 376 332 7.09      
7 A' 237 209 0.13      
8 A" 424 375 1.61      
9 A" 140 124 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 3708.5 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3274.6 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 B1B95/STO-3G
ABC
0.38629 0.14089 0.10324

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.838 -1.020 0.000
N2 0.000 0.617 0.000
O3 0.145 -1.773 0.000
O4 1.275 0.419 0.000
O5 -0.687 1.706 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.83911.23782.55642.7304
N21.83912.39481.29031.2875
O31.23782.39482.46693.5774
O42.55641.29032.46692.3463
O52.73041.28753.57742.3463

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 108.274 N1 N2 O5 120.663
N2 N1 O3 100.388 O4 N2 O5 131.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.090      
2 N 0.093      
3 O 0.008      
4 O -0.101      
5 O -0.089      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.184 -1.117 0.000 1.132
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.023 0.834 0.000
y 0.834 -24.382 0.000
z 0.000 0.000 -21.542
Traceless
 xyz
x -3.061 0.834 0.000
y 0.834 -0.600 0.000
z 0.000 0.000 3.661
Polar
3z2-r27.322
x2-y2-1.641
xy0.834
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.660 -0.269 0.000
y -0.269 4.585 0.000
z 0.000 0.000 0.702


<r2> (average value of r2) Å2
<r2> 96.640
(<r2>)1/2 9.831