National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

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

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-333.374091
Energy at 298.15K-333.368603
Nuclear repulsion energy172.168295
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 2084 1897 300.18
2 A' 1932 1759 741.60
3 A' 1597 1453 139.34
4 A' 940 856 2.81
5 A' 866 788 84.16
6 A' 432 393 61.87
7 A' 362 329 1.95
8 A" 695 633 25.84
9 A" 122 111 1.51

Unscaled Zero Point Vibrational Energy (zpe) 4514.9 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 4109.0 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 HF/cc-pVTZ
ABC
0.43975 0.17218 0.12373

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.623 -0.922 0.000
N2 0.000 0.548 0.000
O3 0.203 -1.676 0.000
O4 1.165 0.623 0.000
O5 -0.822 1.379 0.000

Atom - Atom Distances (Å)

  N1 N2 O3 O4 O5
N11.59621.11822.36312.3096
N21.59622.23261.16701.1691
O31.11822.23262.49223.2220
O42.36311.16702.49222.1253
O52.30961.16913.22202.1253

picture of Dinitrogen trioxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 116.701 N1 N2 O5 112.353
N2 N1 O3 109.406 O4 N2 O5 130.946
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.179      
2 N 0.441      
3 O -0.030      
4 O -0.294      
5 O -0.296      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  -0.608 -1.992 0.000 2.083
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -30.049 0.875 0.000
y 0.875 -28.587 0.000
z 0.000 0.000 -23.929
Traceless
 xyz
x -3.791 0.875 0.000
y 0.875 -1.597 0.000
z 0.000 0.000 5.389
Polar
3z2-r210.778
x2-y2-1.463
xy0.875
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 4.462 -0.556 0.000
y -0.556 5.245 0.000
z 0.000 0.000 1.988

<r2> (averge value of r2) Å2

<r2> 85.311
(<r2>)1/2 9.236