return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/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 wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-334.875524
Energy at 298.15K-334.877848
HF Energy-334.875524
Nuclear repulsion energy164.510716
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 wB97X-D/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' 1967 1874 400.75      
2 A' 1803 1717 426.42      
3 A' 1435 1367 220.31      
4 A' 826 787 25.43      
5 A' 714 680 32.48      
6 A' 313 298 35.54      
7 A' 247 236 0.97      
8 A" 503 479 10.72      
9 A" 134 127 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 3970.9 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 3782.7 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 wB97X-D/cc-pVDZ
ABC
0.41550 0.15149 0.11102

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.701 -1.049 0.000
N2 0.000 0.617 0.000
O3 0.195 -1.756 0.000
O4 1.201 0.606 0.000
O5 -0.782 1.528 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.80771.14102.52132.5789
N21.80772.38091.20111.2011
O31.14102.38092.56723.4266
O42.52131.20112.56722.1874
O52.57891.20113.42662.1874

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 112.288 N1 N2 O5 116.543
N2 N1 O3 105.452 O4 N2 O5 131.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.081      
2 N 0.025      
3 O 0.220      
4 O -0.087      
5 O -0.077      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.549 -2.170 0.000 2.239
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.972 0.865 0.000
y 0.865 -28.249 0.000
z 0.000 0.000 -24.459
Traceless
 xyz
x -3.618 0.865 0.000
y 0.865 -1.033 0.000
z 0.000 0.000 4.651
Polar
3z2-r29.302
x2-y2-1.723
xy0.865
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.180 -0.242 0.000
y -0.242 7.177 0.000
z 0.000 0.000 2.395


<r2> (average value of r2) Å2
<r2> 93.155
(<r2>)1/2 9.652