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

using model chemistry: QCISD(T)/6-311G*

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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-129.641518
Energy at 298.15K-129.641319
HF Energy-129.278939
Nuclear repulsion energy25.506156
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 QCISD(T)/6-311G*
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 1862 1792        

Unscaled Zero Point Vibrational Energy (zpe) 930.8 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 896.2 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 QCISD(T)/6-311G*
B
1.67346

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.542
N2 0.000 0.000 -0.619

Atom - Atom Distances (Å)
  O1 N2
O11.1615
N21.1615

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