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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-155.398959
Energy at 298.15K-155.401649
Nuclear repulsion energy36.194346
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 MP2/6-31G(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' 3479 3286 0.39      
2 A' 1660 1568 30.98      
3 A' 1296 1224 80.60      
4 A' 1001 946 15.20      
5 A" 3591 3392 1.78      
6 A" 1372 1296 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 6199.8 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5855.7 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 MP2/6-31G(2df,p)
ABC
8.89996 0.89991 0.86649

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.066 0.683 0.000
F2 -0.066 -0.729 0.000
H3 0.524 0.891 0.806
H4 0.524 0.891 -0.806

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.41291.01971.0197
F21.41291.90301.9030
H31.01971.90301.6113
H41.01971.90301.6113

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 101.719 F2 N1 H4 101.719
H3 N1 H4 104.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability