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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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 B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-129.611977
Energy at 298.15K-129.611776
HF Energy-129.611977
Nuclear repulsion energy24.780146
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=FULLultrafine/6-31G
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 1746 1746 17.02      

Unscaled Zero Point Vibrational Energy (zpe) 872.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 872.9 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 B2PLYP=FULLultrafine/6-31G
B
1.57875

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.558
N2 0.000 0.000 -0.638

Atom - Atom Distances (Å)
  O1 N2
O11.1959
N21.1959

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