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All results from a given calculation for NH2F (monofluoroamine)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-155.715322
Energy at 298.15K-155.718001
HF Energy-155.715322
Nuclear repulsion energy35.933136
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 TPSSh/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' 3362 3244 1.67      
2 A' 1632 1575 23.95      
3 A' 1290 1245 67.73      
4 A' 958 925 22.34      
5 A" 3456 3335 0.38      
6 A" 1338 1291 0.80      

Unscaled Zero Point Vibrational Energy (zpe) 6017.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5807.2 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 TPSSh/6-31G(2df,p)
ABC
8.77288 0.88607 0.85421

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.066 0.678 0.000
F2 -0.066 -0.721 0.000
H3 0.526 0.871 0.815
H4 0.526 0.871 -0.815

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.39841.02521.0252
F21.39841.88301.8830
H31.02521.88301.6301
H41.02521.88301.6301

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.835 F2 N1 H4 100.835
H3 N1 H4 105.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability