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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-155.519969
Energy at 298.15K 
Nuclear repulsion energy36.242723
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCD/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.065 0.682 0.000
F2 -0.065 -0.729 0.000
H3 0.517 0.893 0.808
H4 0.517 0.893 -0.808

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.41101.01731.0173
F21.41101.90281.9028
H31.01731.90281.6156
H41.01731.90281.6156

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 101.954 F2 N1 H4 101.954
H3 N1 H4 105.136
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability