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

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-66.014034
Energy at 298.15K-66.016692
Nuclear repulsion energy89.601528
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 HF/CEP-121G
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' 1889 1723 204.05      
2 A' 1681 1534 641.46      
3 A' 1418 1294 51.08      
4 A' 829 756 4.52      
5 A' 794 725 93.80      
6 A' 444 406 53.15      
7 A' 345 314 2.25      
8 A" 634 579 18.09      
9 A" 109 100 1.42      

Unscaled Zero Point Vibrational Energy (zpe) 4071.1 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 3714.9 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 HF/CEP-121G
ABC
0.40347 0.16351 0.11636

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.651 -0.913 0.000
N2 0.000 0.541 0.000
O3 0.187 -1.734 0.000
O4 1.228 0.629 0.000
O5 -0.845 1.430 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.59251.17292.43022.3507
N21.59252.28191.23101.2266
O31.17292.28192.58153.3275
O42.43021.23102.58152.2221
O52.35071.22663.32752.2221

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 118.231 N1 N2 O5 112.340
N2 N1 O3 110.286 O4 N2 O5 129.429
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.252      
2 N 0.098      
3 O -0.000      
4 O -0.171      
5 O -0.179      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.844 -2.081 0.000 2.245
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.092 1.209 0.000
y 1.209 -30.715 0.000
z 0.000 0.000 -24.680
Traceless
 xyz
x -4.395 1.209 0.000
y 1.209 -2.329 0.000
z 0.000 0.000 6.723
Polar
3z2-r213.446
x2-y2-1.377
xy1.209
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.147 -0.990 0.000
y -0.990 5.511 0.000
z 0.000 0.000 1.612


<r2> (average value of r2) Å2
<r2> 72.168
(<r2>)1/2 8.495