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-333.176755
Energy at 298.15K-333.178912
Nuclear repulsion energy159.785687
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' 1757 1721 252.59      
2 A' 1660 1626 178.41      
3 A' 1290 1264 199.65      
4 A' 768 753 42.89      
5 A' 632 619 9.65      
6 A' 312 305 10.75      
7 A' 202 198 0.58      
8 A" 445 436 2.92      
9 A" 151 148 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 3608.5 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 3535.3 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 LSDA/6-31G
ABC
0.39984 0.14163 0.10459

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 -0.738 -1.077 0.000
N2 0.000 0.645 0.000
O3 0.199 -1.787 0.000
O4 1.230 0.574 0.000
O5 -0.783 1.591 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.87361.17652.56912.6676
N21.87362.44081.23231.2277
O31.17652.44082.57653.5178
O42.56911.23232.57652.2557
O52.66761.22773.51782.2557

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 109.890 N1 N2 O5 117.136
N2 N1 O3 103.949 O4 N2 O5 132.974
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 0.229      
2 N 0.241      
3 O -0.072      
4 O -0.192      
5 O -0.207      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.474 -1.492 0.000 1.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.094 1.344 0.000
y 1.344 -28.141 0.000
z 0.000 0.000 -24.333
Traceless
 xyz
x -3.856 1.344 0.000
y 1.344 -0.928 0.000
z 0.000 0.000 4.784
Polar
3z2-r29.568
x2-y2-1.953
xy1.344
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.322 -0.432 0.000
y -0.432 6.360 0.000
z 0.000 0.000 1.436


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