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

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-202.040535
Energy at 298.15K-202.041458
HF Energy-201.940396
Nuclear repulsion energy59.526518
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 B2PLYP=FULL/STO-3G
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 1218 1218 2.05 7599920.00 0.33 0.50
2 A1 619 619 1.55 6985455.00 0.33 0.50
3 B2 6208 6208 198384.60 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4022.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4022.3 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 B2PLYP=FULL/STO-3G
ABC
5.22201 0.37898 0.35334

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.400
O2 0.000 1.179 -0.175
O3 0.000 -1.179 -0.175

Atom - Atom Distances (Å)
  N1 O2 O3
N11.31221.3122
O21.31222.3584
O31.31222.3584

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 127.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability