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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-204.729912
Energy at 298.15K-204.730967
HF Energy-204.097269
Nuclear repulsion energy64.548362
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/TZVP
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 1364 1300 0.73 25283.90 0.33 0.50
2 A1 774 737 7.51 3771.99 0.34 0.51
3 B2 2357 2245 3310.34 907.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2247.1 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2140.8 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 MP2=FULL/TZVP
ABC
7.71314 0.43047 0.40771

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.330
O2 0.000 1.106 -0.144
O3 0.000 -1.106 -0.144

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20361.2036
O21.20362.2128
O31.20362.2128

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 133.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability