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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-66.213589
Energy at 298.15K-66.216305
Nuclear repulsion energy91.967577
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' 2051 1853 269.60      
2 A' 1901 1717 750.06      
3 A' 1580 1427 115.70      
4 A' 925 836 0.49      
5 A' 853 770 87.83      
6 A' 448 405 57.95      
7 A' 363 328 1.98      
8 A" 672 607 25.64      
9 A" 99 90 1.56      

Unscaled Zero Point Vibrational Energy (zpe) 4445.4 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 4016.0 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
0.42835 0.17055 0.12198

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 -0.634 -0.914 0.000
N2 0.000 0.542 0.000
O3 0.200 -1.688 0.000
O4 1.183 0.620 0.000
O5 -0.829 1.393 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.58801.13802.37752.3146
N21.58802.23941.18541.1874
O31.13802.23942.50883.2481
O42.37751.18542.50882.1548
O52.31461.18743.24812.1548

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 117.284 N1 N2 O5 112.219
N2 N1 O3 109.364 O4 N2 O5 130.497
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 0.244      
2 N 0.521      
3 O -0.073      
4 O -0.341      
5 O -0.349      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.642 -2.014 0.000 2.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.294 0.827 0.000
y 0.827 -28.974 0.000
z 0.000 0.000 -24.110
Traceless
 xyz
x -3.752 0.827 0.000
y 0.827 -1.772 0.000
z 0.000 0.000 5.524
Polar
3z2-r211.048
x2-y2-1.320
xy0.827
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.660 -0.674 0.000
y -0.674 5.273 0.000
z 0.000 0.000 1.909


<r2> (average value of r2) Å2
<r2> 68.808
(<r2>)1/2 8.295