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

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-204.144973
Energy at 298.15K-204.146022
HF Energy-204.144973
Nuclear repulsion energy65.218092
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/cc-pVTZ
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 1396 1381 0.36      
2 A1 762 754 6.98      
3 B2 1758 1739 330.78      

Unscaled Zero Point Vibrational Energy (zpe) 1958.1 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 1936.8 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/cc-pVTZ
ABC
8.12704 0.43762 0.41526

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.321
O2 0.000 1.097 -0.140
O3 0.000 -1.097 -0.140

Atom - Atom Distances (Å)
  N1 O2 O3
N11.19041.1904
O21.19042.1947
O31.19042.1947

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 134.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.211      
2 O -0.105      
3 O -0.105      


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 0.247 0.247
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.735 0.000 0.000
y 0.000 -17.742 0.000
z 0.000 0.000 -15.530
Traceless
 xyz
x 1.901 0.000 0.000
y 0.000 -2.610 0.000
z 0.000 0.000 0.709
Polar
3z2-r21.418
x2-y23.008
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.283 0.000 0.000
y 0.000 3.781 0.000
z 0.000 0.000 1.554


<r2> (average value of r2) Å2
<r2> 30.298
(<r2>)1/2 5.504