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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-154.347611
Energy at 298.15K-154.350286
Nuclear repulsion energy34.694150
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 MP2/3-21G
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' 3306 3156 2.28      
2 A' 1686 1609 26.32      
3 A' 1249 1192 73.46      
4 A' 966 922 4.23      
5 A" 3422 3266 3.12      
6 A" 1283 1224 1.79      

Unscaled Zero Point Vibrational Energy (zpe) 5955.9 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 5685.0 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 MP2/3-21G
ABC
8.58667 0.81541 0.78431

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.065 0.724 0.000
F2 -0.065 -0.767 0.000
H3 0.516 0.918 0.831
H4 0.516 0.918 -0.831

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.49131.03221.0322
F21.49131.96661.9666
H31.03221.96661.6617
H41.03221.96661.6617

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.826 F2 N1 H4 100.826
H3 N1 H4 107.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability