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

using model chemistry: MP3=FULL/aug-cc-pVTZ

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 MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-129.728074
Energy at 298.15K-129.727877
HF Energy-129.300738
Nuclear repulsion energy26.266115
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 MP3=FULL/aug-cc-pVTZ
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 2507 2507 166.64      

Unscaled Zero Point Vibrational Energy (zpe) 1253.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1253.3 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 MP3=FULL/aug-cc-pVTZ
B
1.77377

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.527
N2 0.000 0.000 -0.602

Atom - Atom Distances (Å)
  O1 N2
O11.1282
N21.1282

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