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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-130.176902
Energy at 298.15K-130.177996
HF Energy-129.812344
Nuclear repulsion energy28.789866
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 CCD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3801 3601 78.00      
2 A' 1291 1223 1.58      
3 A' 1196 1133 189.34      

Unscaled Zero Point Vibrational Energy (zpe) 3144.2 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2978.2 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 CCD/6-31G(2df,p)
ABC
21.58854 1.21276 1.14825

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.762 0.000
O2 0.058 -0.561 0.000
H3 -0.866 -0.845 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.32241.8530
O21.32240.9661
H31.85300.9661

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 107.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability