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

using model chemistry: MP4/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 MP4/CEP-121G
 hartrees
Energy at 0K-25.464380
Energy at 298.15K-25.464184
HF Energy-25.243533
Nuclear repulsion energy13.838843
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 MP4/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 3339 3151        

Unscaled Zero Point Vibrational Energy (zpe) 1669.5 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 1575.7 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 MP4/CEP-121G
B
1.71764

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/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
O11.1465
N21.1465

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