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

using model chemistry: LSDA/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-333.348355
Energy at 298.15K-333.350627
Nuclear repulsion energy163.463325
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/cc-pVDZ
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' 1926 1905 283.51      
2 A' 1815 1795 248.13      
3 A' 1405 1390 220.16      
4 A' 811 802 46.80      
5 A' 672 664 9.16      
6 A' 319 315 12.62      
7 A' 220 217 1.55      
8 A" 457 452 6.11      
9 A" 160 158 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 3891.8 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 3848.9 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/cc-pVDZ
ABC
0.42388 0.14693 0.10911

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.733 -1.062 0.000
N2 0.000 0.635 0.000
O3 0.188 -1.746 0.000
O4 1.197 0.545 0.000
O5 -0.744 1.575 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.84871.14732.51122.6369
N21.84872.38901.20051.1986
O31.14732.38902.50343.4496
O42.51121.20052.50342.1977
O52.63691.19863.44962.1977

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 109.027 N1 N2 O5 118.264
N2 N1 O3 103.265 O4 N2 O5 132.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.086      
2 N 0.164      
3 O 0.045      
4 O -0.145      
5 O -0.150      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.407 -1.611 0.000 1.661
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.688 0.902 0.000
y 0.902 -27.014 0.000
z 0.000 0.000 -23.725
Traceless
 xyz
x -3.319 0.902 0.000
y 0.902 -0.808 0.000
z 0.000 0.000 4.126
Polar
3z2-r28.253
x2-y2-1.674
xy0.902
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.076 -0.334 0.000
y -0.334 6.095 0.000
z 0.000 0.000 1.565


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