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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-152.941423
Energy at 298.15K-152.944125
Nuclear repulsion energy35.505139
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=FULL/STO-3G
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' 3461 3076 20.32      
2 A' 1860 1653 6.21      
3 A' 1369 1217 29.54      
4 A' 1272 1131 2.05      
5 A" 3660 3254 26.73      
6 A" 1436 1276 7.74      

Unscaled Zero Point Vibrational Energy (zpe) 6528.6 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5803.3 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=FULL/STO-3G
ABC
8.10261 0.87713 0.84827

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.072 0.686 0.000
F2 -0.072 -0.737 0.000
H3 0.580 0.914 0.824
H4 0.580 0.914 -0.824

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.42321.07501.0750
F21.42321.95671.9567
H31.07501.95671.6472
H41.07501.95671.6472

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 102.216 F2 N1 H4 102.216
H3 N1 H4 100.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability