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

using model chemistry: PBEPBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-334.810789
Energy at 298.15K-334.812852
Nuclear repulsion energy160.029799
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 PBEPBE/cc-pVTZ
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' 1866 1853 347.70      
2 A' 1667 1655 310.24      
3 A' 1327 1318 259.49      
4 A' 790 784 52.82      
5 A' 617 612 10.17      
6 A' 272 270 14.15      
7 A' 192 191 0.12      
8 A" 420 417 4.84      
9 A" 135 134 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 3642.2 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 3617.0 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 PBEPBE/cc-pVTZ
ABC
0.41099 0.13612 0.10225

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.718 -1.132 0.000
N2 0.000 0.665 0.000
O3 0.199 -1.818 0.000
O4 1.211 0.638 0.000
O5 -0.781 1.588 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.93461.14532.61772.7198
N21.93462.49061.21091.2090
O31.14532.49062.65633.5436
O42.61771.21092.65632.2066
O52.71981.20903.54362.2066

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 110.530 N1 N2 O5 117.953
N2 N1 O3 105.024 O4 N2 O5 131.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.088      
2 N 0.225      
3 O 0.060      
4 O -0.188      
5 O -0.185      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.434 -2.021 0.000 2.067
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.104 0.872 0.000
y 0.872 -27.033 0.000
z 0.000 0.000 -24.174
Traceless
 xyz
x -3.501 0.872 0.000
y 0.872 -0.394 0.000
z 0.000 0.000 3.895
Polar
3z2-r27.790
x2-y2-2.072
xy0.872
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.755 -0.144 0.000
y -0.144 7.468 0.000
z 0.000 0.000 2.130


<r2> (average value of r2) Å2
<r2> 99.169
(<r2>)1/2 9.958