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: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-332.976806
Energy at 298.15K-332.979079
Nuclear repulsion energy160.262944
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 mPW1PW91/3-21G*
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' 1611 1529 245.66      
2 A' 1491 1416 144.56      
3 A' 1190 1130 190.66      
4 A' 772 733 13.35      
5 A' 668 634 22.39      
6 A' 351 333 19.77      
7 A' 224 213 1.15      
8 A" 470 447 5.63      
9 A" 161 153 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 3467.9 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 3293.1 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 mPW1PW91/3-21G*
ABC
0.39741 0.14564 0.10658

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.750 -1.042 0.000
N2 0.000 0.624 0.000
O3 0.184 -1.761 0.000
O4 1.242 0.529 0.000
O5 -0.770 1.598 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.82711.17902.53722.6405
N21.82712.39191.24561.2418
O31.17902.39192.52243.4920
O42.53721.24562.52242.2783
O52.64051.24183.49202.2783

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 109.876 N1 N2 O5 117.446
N2 N1 O3 103.321 O4 N2 O5 132.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.312      
2 N 0.408      
3 O -0.163      
4 O -0.275      
5 O -0.281      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.663 -1.606 0.000 1.737
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.226 1.410 0.000
y 1.410 -27.845 0.000
z 0.000 0.000 -23.846
Traceless
 xyz
x -3.380 1.410 0.000
y 1.410 -1.310 0.000
z 0.000 0.000 4.690
Polar
3z2-r29.379
x2-y2-1.380
xy1.410
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.831 -0.428 0.000
y -0.428 5.698 0.000
z 0.000 0.000 1.094


<r2> (average value of r2) Å2
<r2> 95.960
(<r2>)1/2 9.796