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

using model chemistry: CCSD=FULL/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 CCSD=FULL/CEP-121G
 hartrees
Energy at 0K-25.470927
Energy at 298.15K-25.470726
HF Energy-25.248039
Nuclear repulsion energy12.945788
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/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 1648 1648 31.61      

Unscaled Zero Point Vibrational Energy (zpe) 824.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 824.1 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/CEP-121G
B
1.50140

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.572
N2 0.000 0.000 -0.654

Atom - Atom Distances (Å)
  O1 N2
O11.2263
N21.2263

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