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

using model chemistry: ROHF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at ROHF/6-311G*
 hartrees
Energy at 0K-204.079586
Energy at 298.15K-204.080673
HF Energy-204.079586
Nuclear repulsion energy67.169047
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 ROHF/6-311G*
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 1636 1400 8.33      
2 A1 856 732 18.35      
3 B2 1944 1663 913.68      

Unscaled Zero Point Vibrational Energy (zpe) 2217.7 cm-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 1897.5 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 ROHF/6-311G*
ABC
9.56823 0.45829 0.43734

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.296
O2 0.000 1.072 -0.129
O3 0.000 -1.072 -0.129

Atom - Atom Distances (Å)
  N1 O2 O3
N11.15361.1536
O21.15362.1446
O31.15362.1446

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 136.730
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.557      
2 O -0.278      
3 O -0.278      


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 0.707 0.707
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.537 0.000 0.000
y 0.000 -18.803 0.001
z 0.000 0.001 -15.194
Traceless
 xyz
x 2.461 0.000 0.000
y 0.000 -3.937 0.001
z 0.000 0.001 1.476
Polar
3z2-r22.953
x2-y24.266
xy0.000
xz0.000
yz0.001


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


<r2> (average value of r2) Å2
<r2> 29.383
(<r2>)1/2 5.421