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

using model chemistry: MP2/daug-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 MP2/daug-cc-pVDZ
 hartrees
Energy at 0K-129.603526
Energy at 298.15K-129.603329
HF Energy-129.271250
Nuclear repulsion energy25.954800
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 MP2/daug-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 3660 3660 2001.05      

Unscaled Zero Point Vibrational Energy (zpe) 1830.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1830.2 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 MP2/daug-cc-pVDZ
B
1.73197

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.533
N2 0.000 0.000 -0.609

Atom - Atom Distances (Å)
  O1 N2
O11.1418
N21.1418

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