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: LSDA/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 LSDA/6-31G**
 hartrees
Energy at 0K-333.322270
Energy at 298.15K-333.324506
Nuclear repulsion energy163.217830
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 LSDA/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' 1920 1884 272.14      
2 A' 1814 1780 242.84      
3 A' 1405 1378 203.71      
4 A' 801 786 44.00      
5 A' 670 657 9.41      
6 A' 314 308 12.42      
7 A' 220 216 1.82      
8 A" 452 443 6.37      
9 A" 154 151 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 3873.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3801.4 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 LSDA/6-31G**
ABC
0.42088 0.14722 0.10907

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.732 -1.055 0.000
N2 0.000 0.631 0.000
O3 0.189 -1.749 0.000
O4 1.202 0.548 0.000
O5 -0.749 1.572 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.83841.15252.51212.6276
N21.83842.38681.20451.2031
O31.15252.38682.51003.4505
O42.51211.20452.51002.2035
O52.62761.20313.45052.2035

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 109.523 N1 N2 O5 118.000
N2 N1 O3 103.495 O4 N2 O5 132.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.161      
2 N 0.410      
3 O -0.034      
4 O -0.257      
5 O -0.280      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.390 -1.605 0.000 1.651
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.712 0.807 0.000
y 0.807 -27.083 0.000
z 0.000 0.000 -23.984
Traceless
 xyz
x -3.178 0.807 0.000
y 0.807 -0.736 0.000
z 0.000 0.000 3.914
Polar
3z2-r27.827
x2-y2-1.628
xy0.807
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.195 -0.291 0.000
y -0.291 6.220 0.000
z 0.000 0.000 1.778


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000