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

using model chemistry: LSDA/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-204.069272
Energy at 298.15K-204.070313
HF Energy-204.069272
Nuclear repulsion energy64.699155
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/6-31+G**
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 1399 1378 0.00      
2 A1 745 733 6.15      
3 B2 1774 1748 359.10      

Unscaled Zero Point Vibrational Energy (zpe) 1958.9 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 1929.6 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/6-31+G**
ABC
7.86994 0.43159 0.40916

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.326
O2 0.000 1.105 -0.143
O3 0.000 -1.105 -0.143

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20041.2004
O21.20042.2100
O31.20042.2100

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 134.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.004      
2 O 0.002      
3 O 0.002      


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 0.272 0.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.060 0.000 0.000
y 0.000 -18.021 0.000
z 0.000 0.000 -15.952
Traceless
 xyz
x 1.926 0.000 0.000
y 0.000 -2.515 0.000
z 0.000 0.000 0.589
Polar
3z2-r21.178
x2-y22.961
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.497 0.000 0.000
y 0.000 4.171 0.000
z 0.000 0.000 1.905


<r2> (average value of r2) Å2
<r2> 30.815
(<r2>)1/2 5.551