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

using model chemistry: ROHF/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 ROHF/6-31+G**
 hartrees
Energy at 0K-204.030551
Energy at 298.15K-204.031632
HF Energy-204.030551
Nuclear repulsion energy66.729339
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/6-31+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 1628 1393 4.61      
2 A1 836 716 14.17      
3 B2 1932 1654 974.00      

Unscaled Zero Point Vibrational Energy (zpe) 2198.2 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 1881.5 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/6-31+G**
ABC
9.42439 0.45242 0.43169

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.298
O2 0.000 1.079 -0.130
O3 0.000 -1.079 -0.130

Atom - Atom Distances (Å)
  N1 O2 O3
N11.16121.1612
O21.16122.1585
O31.16122.1585

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 136.686
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.306      
2 O -0.153      
3 O -0.153      


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 0.748 0.748
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.856 0.000 0.000
y 0.000 -18.776 0.001
z 0.000 0.001 -15.499
Traceless
 xyz
x 2.281 0.000 0.000
y 0.000 -3.598 0.001
z 0.000 0.001 1.317
Polar
3z2-r22.634
x2-y23.919
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> 29.759
(<r2>)1/2 5.455