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

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-129.823525
Energy at 298.15K-129.823328
HF Energy-129.308380
Nuclear repulsion energy25.996034
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 MP4=FULL/aug-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 3273 3273        

Unscaled Zero Point Vibrational Energy (zpe) 1636.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1636.6 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 MP4=FULL/aug-cc-pVQZ
B
1.73837

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-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 -0.608

Atom - Atom Distances (Å)
  O1 N2
O11.1396
N21.1396

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