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

using model chemistry: PBEPBEultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-334.681007
Energy at 298.15K-334.683055
HF Energy-334.681007
Nuclear repulsion energy159.504456
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 PBEPBEultrafine/6-31G*
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' 1878 1847 306.80      
2 A' 1708 1680 253.82      
3 A' 1346 1324 243.40      
4 A' 778 765 51.58      
5 A' 613 603 6.81      
6 A' 273 269 11.47      
7 A' 195 192 0.67      
8 A" 419 412 4.44      
9 A" 141 139 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 3674.9 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 3614.3 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 PBEPBEultrafine/6-31G*
ABC
0.40950 0.13645 0.10235

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.743 -1.122 0.000
N2 0.000 0.662 0.000
O3 0.190 -1.809 0.000
O4 1.218 0.595 0.000
O5 -0.757 1.615 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.93291.15892.60682.7373
N21.93292.47831.21961.2172
O31.15892.47832.61473.5527
O42.60681.21962.61472.2227
O52.73731.21723.55272.2227

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 109.478 N1 N2 O5 118.914
N2 N1 O3 103.728 O4 N2 O5 131.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.171      
2 N 0.422      
3 O -0.031      
4 O -0.272      
5 O -0.290      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.438 -1.851 0.000 1.902
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.559 0.848 -0.002
y 0.848 -26.743 -0.002
z -0.002 -0.002 -24.007
Traceless
 xyz
x -3.184 0.848 -0.002
y 0.848 -0.460 -0.002
z -0.002 -0.002 3.644
Polar
3z2-r27.288
x2-y2-1.816
xy0.848
xz-0.002
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.345 -0.185 0.001
y -0.185 6.892 0.000
z 0.001 0.000 1.787


<r2> (average value of r2) Å2
<r2> 98.884
(<r2>)1/2 9.944