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

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-334.900765
Energy at 298.15K-334.903047
Nuclear repulsion energy163.918213
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 mPW1PW91/6-31+G**
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' 1978 1883 406.65      
2 A' 1806 1719 411.26      
3 A' 1431 1362 232.98      
4 A' 826 786 31.39      
5 A' 698 665 27.41      
6 A' 304 289 29.98      
7 A' 237 225 0.80      
8 A" 493 470 9.38      
9 A" 137 131 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 3955.3 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 3764.6 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 mPW1PW91/6-31+G**
ABC
0.41651 0.14873 0.10959

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.685 -1.048 0.000
N2 0.000 0.619 0.000
O3 0.204 -1.763 0.000
O4 1.199 0.630 0.000
O5 -0.805 1.509 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.80171.14112.52312.5594
N21.80172.39051.19951.1999
O31.14112.39052.59203.4239
O42.52311.19952.59202.1881
O52.55941.19993.42392.1881

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 112.896 N1 N2 O5 115.550
N2 N1 O3 106.477 O4 N2 O5 131.554
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.100      
2 N -0.014      
3 O 0.238      
4 O -0.067      
5 O -0.058      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.532 -2.160 0.000 2.225
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.874 0.843 0.000
y 0.843 -28.108 0.000
z 0.000 0.000 -24.482
Traceless
 xyz
x -3.579 0.843 0.000
y 0.843 -0.930 0.000
z 0.000 0.000 4.509
Polar
3z2-r29.018
x2-y2-1.766
xy0.843
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.142 -0.188 0.000
y -0.188 7.324 0.000
z 0.000 0.000 2.392


<r2> (average value of r2) Å2
<r2> 94.109
(<r2>)1/2 9.701