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

using model chemistry: B1B95/aug-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 B1B95/aug-cc-pVDZ
 hartrees
Energy at 0K-334.942940
Energy at 298.15K-334.945226
Nuclear repulsion energy 
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 B1B95/aug-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' 1975 1892 411.69      
2 A' 1800 1725 405.49      
3 A' 1431 1371 234.30      
4 A' 827 792 31.32      
5 A' 694 665 26.33      
6 A' 301 288 31.96      
7 A' 223 214 0.97      
8 A" 493 472 9.56      
9 A" 146 140 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 3945.3 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 3779.2 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 B1B95/aug-cc-pVDZ
ABC
0.42111 0.14908 0.11010

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.693 -1.051 0.000
N2 0.000 0.620 0.000
O3 0.199 -1.754 0.000
O4 1.195 0.612 0.000
O5 -0.788 1.519 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.80841.13572.51642.5717
N21.80842.38201.19551.1958
O31.13572.38202.56803.4188
O42.51641.19552.56802.1807
O52.57171.19583.41882.1807

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 112.190 N1 N2 O5 116.262
N2 N1 O3 105.738 O4 N2 O5 131.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.354      
2 N 0.864      
3 O -0.203      
4 O -0.511      
5 O -0.505      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.536 -2.161 0.000 2.226
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.256 -0.079 0.000
y -0.079 7.601 0.000
z 0.000 0.000 2.761


<r2> (average value of r2) Å2
<r2> 93.606
(<r2>)1/2 9.675