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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-204.713108
Energy at 298.15K-204.714163
HF Energy-204.079389
Nuclear repulsion energy64.615282
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 MP2=FULL/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 1390 1317 0.12 74326.77 0.33 0.50
2 A1 776 735 7.99 3660.34 0.34 0.51
3 B2 2510 2377 4323.40 6835.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2338.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2214.4 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 MP2=FULL/6-311G*
ABC
7.85133 0.43046 0.40809

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.327
O2 0.000 1.106 -0.143
O3 0.000 -1.106 -0.143

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20191.2019
O21.20192.2129
O31.20192.2129

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 134.012
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability