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

using model chemistry: LSDA/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-204.073420
Energy at 298.15K-204.074464
HF Energy-204.073420
Nuclear repulsion energy64.979862
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/6-31G(2df,p)
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 1402 1380 0.18      
2 A1 751 739 5.41      
3 B2 1783 1755 274.55      

Unscaled Zero Point Vibrational Energy (zpe) 1968.4 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 1936.9 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/6-31G(2df,p)
ABC
8.01208 0.43482 0.41244

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.323
O2 0.000 1.101 -0.141
O3 0.000 -1.101 -0.141

Atom - Atom Distances (Å)
  N1 O2 O3
N11.19501.1950
O21.19502.2017
O31.19502.2017

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 134.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.350      
2 O -0.175      
3 O -0.175      


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 0.225 0.225
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.525 0.000 0.000
y 0.000 -17.180 0.000
z 0.000 0.000 -15.241
Traceless
 xyz
x 1.686 0.000 0.000
y 0.000 -2.297 0.000
z 0.000 0.000 0.611
Polar
3z2-r21.222
x2-y22.655
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.368 0.000 0.000
y 0.000 3.551 0.000
z 0.000 0.000 1.583


<r2> (average value of r2) Å2
<r2> 30.217
(<r2>)1/2 5.497