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

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-333.079775
Energy at 298.15K-333.081745
Nuclear repulsion energy154.709460
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 BLYP/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1476 1468 196.98      
2 A' 1331 1323 102.25      
3 A' 1083 1077 177.35      
4 A' 702 699 21.07      
5 A' 571 568 8.72      
6 A' 303 301 10.21      
7 A' 187 186 0.52      
8 A" 396 394 2.22      
9 A" 143 142 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 3095.5 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3078.5 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 BLYP/3-21G
ABC
0.38209 0.13196 0.09808

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.806 -1.119 0.000
N2 0.000 0.665 0.000
O3 0.170 -1.825 0.000
O4 1.273 0.518 0.000
O5 -0.737 1.703 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.95831.20452.64642.8235
N21.95832.49591.28111.2731
O31.20452.49592.58963.6429
O42.64641.28112.58962.3331
O52.82351.27313.64292.3331

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 107.722 N1 N2 O5 120.305
N2 N1 O3 101.541 O4 N2 O5 131.973
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.269      
2 N 0.342      
3 O -0.134      
4 O -0.237      
5 O -0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.577 -1.545 0.000 1.649
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.534 1.344 0.000
y 1.344 -27.010 0.000
z 0.000 0.000 -23.758
Traceless
 xyz
x -3.150 1.344 0.000
y 1.344 -0.865 0.000
z 0.000 0.000 4.014
Polar
3z2-r28.028
x2-y2-1.523
xy1.344
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.922 -0.325 0.000
y -0.325 6.340 0.000
z 0.000 0.000 1.129


<r2> (average value of r2) Å2
<r2> 97.833
(<r2>)1/2 9.891