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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-155.280618
Energy at 298.15K-155.283318
Nuclear repulsion energy36.122699
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 CID/6-31G*
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' 3510 3242 0.31      
2 A' 1722 1591 33.53      
3 A' 1345 1243 80.74      
4 A' 1045 965 24.74      
5 A" 3618 3342 0.00      
6 A" 1399 1292 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 6319.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5837.2 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 CID/6-31G*
ABC
8.87478 0.89604 0.86184

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.065 0.687 0.000
F2 -0.065 -0.731 0.000
H3 0.520 0.887 0.810
H4 0.520 0.887 -0.810

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.41761.01891.0189
F21.41761.90181.9018
H31.01891.90181.6203
H41.01891.90181.6203

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 101.355 F2 N1 H4 101.355
H3 N1 H4 105.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability