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

using model chemistry: ROHF/6-31G

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/6-31G
 hartrees
Energy at 0K-203.900207
Energy at 298.15K-203.901262
HF Energy-203.900207
Nuclear repulsion energy65.278265
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/6-31G
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 1479 1324 7.53      
2 A1 780 698 18.09      
3 B2 1677 1501 710.99      

Unscaled Zero Point Vibrational Energy (zpe) 1967.5 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 1761.5 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/6-31G
ABC
9.21146 0.43190 0.41256

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.302
O2 0.000 1.105 -0.132
O3 0.000 -1.105 -0.132

Atom - Atom Distances (Å)
  N1 O2 O3
N11.18661.1866
O21.18662.2092
O31.18662.2092

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 137.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.635      
2 O -0.318      
3 O -0.318      


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 0.643 0.643
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.901 0.000 0.000
y 0.000 -20.165 0.002
z 0.000 0.002 -15.662
Traceless
 xyz
x 3.013 0.000 0.000
y 0.000 -4.884 0.002
z 0.000 0.002 1.871
Polar
3z2-r23.742
x2-y25.264
xy0.000
xz0.000
yz0.002


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> 30.998
(<r2>)1/2 5.568