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All results from a given calculation for NO2 (Nitrogen dioxide)

using model chemistry: LSDA/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at LSDA/TZVP
 hartrees
Energy at 0K-204.140412
Energy at 298.15K-204.141461
HF Energy-204.140412
Nuclear repulsion energy65.198955
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 LSDA/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1393 1376 0.14      
2 A1 763 754 8.67      
3 B2 1754 1734 368.56      

Unscaled Zero Point Vibrational Energy (zpe) 1954.7 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 1932.0 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 LSDA/TZVP
ABC
8.09494 0.43755 0.41512

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.322
O2 0.000 1.097 -0.141
O3 0.000 -1.097 -0.141

Atom - Atom Distances (Å)
  N1 O2 O3
N11.19091.1909
O21.19092.1949
O31.19092.1949

picture of Nitrogen dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 134.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.134      
2 O -0.067      
3 O -0.067      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.222 0.222
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.871 0.000 0.000
y 0.000 -18.168 0.000
z 0.000 0.000 -15.796
Traceless
 xyz
x 2.111 0.000 0.000
y 0.000 -2.835 0.000
z 0.000 0.000 0.723
Polar
3z2-r21.447
x2-y23.297
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.265 0.000 0.000
y 0.000 3.944 0.000
z 0.000 0.000 1.602


<r2> (average value of r2) Å2
<r2> 30.478
(<r2>)1/2 5.521