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

using model chemistry: CCSD=FULL/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-129.793372
Energy at 298.15K-129.793174
HF Energy-129.307637
Nuclear repulsion energy25.972047
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/cc-pVQZ
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 2014 2014 35.31      

Unscaled Zero Point Vibrational Energy (zpe) 1006.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1006.9 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/cc-pVQZ
B
1.73427

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.532
N2 0.000 0.000 -0.609

Atom - Atom Distances (Å)
  O1 N2
O11.1410
N21.1410

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