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

using model chemistry: CCD/cc-pVDZ

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 CCD/cc-pVDZ
 hartrees
Energy at 0K-129.580420
Energy at 298.15K-129.580224
HF Energy-129.261694
Nuclear repulsion energy26.029950
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 CCD/cc-pVDZ
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 3049 2917 650.95      

Unscaled Zero Point Vibrational Energy (zpe) 1524.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1458.5 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 CCD/cc-pVDZ
B
1.74201

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.531
N2 0.000 0.000 -0.607

Atom - Atom Distances (Å)
  O1 N2
O11.1385
N21.1385

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