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

using model chemistry: CCSD=FULL/3-21G*

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 CCSD=FULL/3-21G*
 hartrees
Energy at 0K-128.730908
Energy at 298.15K-128.730702
HF Energy-128.500573
Nuclear repulsion energy24.351774
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 CCSD=FULL/3-21G*
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 1487 1487 10.35      

Unscaled Zero Point Vibrational Energy (zpe) 743.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 743.6 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 CCSD=FULL/3-21G*
B
1.52464

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.568
N2 0.000 0.000 -0.649

Atom - Atom Distances (Å)
  O1 N2
O11.2169
N21.2169

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