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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-34.975746
Energy at 298.15K-34.978430
Nuclear repulsion energy22.141931
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/CEP-121G*
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' 3434 3272 1.32      
2 A' 1685 1606 44.97      
3 A' 1333 1270 78.21      
4 A' 968 922 26.04      
5 A" 3556 3389 0.35      
6 A" 1344 1281 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 6160.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5869.4 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/CEP-121G*
ABC
8.69457 0.86393 0.83185

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.066 0.703 0.000
F2 -0.066 -0.744 0.000
H3 0.526 0.890 0.817
H4 0.526 0.890 -0.817

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.44671.02611.0261
F21.44671.92021.9202
H31.02611.92021.6341
H41.02611.92021.6341

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.510 F2 N1 H4 100.510
H3 N1 H4 105.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability