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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-333.272340
Energy at 298.15K-333.275119
Nuclear repulsion energy171.858482
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/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' 2114 1920 298.08      
2 A' 1980 1798 686.36      
3 A' 1612 1464 162.84      
4 A' 932 846 8.35      
5 A' 867 787 74.50      
6 A' 424 385 55.96      
7 A' 363 330 0.98      
8 A" 682 619 27.69      
9 A" 135 123 1.76      

Unscaled Zero Point Vibrational Energy (zpe) 4555.0 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 4135.9 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/cc-pVDZ
ABC
0.43774 0.17208 0.12352

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.629 -0.921 0.000
N2 0.000 0.550 0.000
O3 0.204 -1.675 0.000
O4 1.168 0.614 0.000
O5 -0.821 1.385 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.59951.12362.36342.3139
N21.59952.23361.16941.1711
O31.12362.23362.48363.2267
O42.36341.16942.48362.1324
O52.31391.17113.22672.1324

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 116.340 N1 N2 O5 112.341
N2 N1 O3 108.965 O4 N2 O5 131.318
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.213      
2 N 0.414      
3 O -0.046      
4 O -0.292      
5 O -0.289      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.654 -1.934 0.000 2.041
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.126 0.968 0.000
y 0.968 -28.818 0.000
z 0.000 0.000 -23.851
Traceless
 xyz
x -3.791 0.968 0.000
y 0.968 -1.830 0.000
z 0.000 0.000 5.621
Polar
3z2-r211.242
x2-y2-1.307
xy0.968
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.106 -0.632 0.000
y -0.632 4.802 0.000
z 0.000 0.000 1.469


<r2> (average value of r2) Å2
<r2> 85.495
(<r2>)1/2 9.246