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All results from a given calculation for NO (Nitric oxide)

using model chemistry: MP3/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP3/CEP-121G*
 hartrees
Energy at 0K-25.634027
Energy at 298.15K-25.633831
HF Energy-25.316661
Nuclear repulsion energy13.858460
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 MP3/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3380 3380 1646.90      

Unscaled Zero Point Vibrational Energy (zpe) 1689.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1689.9 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 MP3/CEP-121G*
B
1.72055

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.535
N2 0.000 0.000 -0.611

Atom - Atom Distances (Å)
  O1 N2
O11.1455
N21.1455

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability