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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-130.150523
Energy at 298.15K-130.151613
HF Energy-129.837244
Nuclear repulsion energy28.780364
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3799 3610 87.59      
2 A' 1262 1200 16.17      
3 A' 1163 1105 190.49      

Unscaled Zero Point Vibrational Energy (zpe) 3112.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2957.0 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 MP2/6-311G**
ABC
21.37731 1.21305 1.14791

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.761 0.000
O2 0.058 -0.562 0.000
H3 -0.869 -0.836 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.32321.8469
O21.32320.9669
H31.84690.9669

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability