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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: BLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-155.708141
Energy at 298.15K-155.710780
Nuclear repulsion energy34.981289
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 BLYP/6-31+G**
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' 3267 3250 4.64      
2 A' 1558 1550 34.77      
3 A' 1231 1224 67.37      
4 A' 846 841 34.61      
5 A" 3375 3357 0.31      
6 A" 1267 1260 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 5771.4 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 5740.8 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 BLYP/6-31+G**
ABC
8.51936 0.83267 0.80355

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.067 0.717 0.000
F2 -0.067 -0.757 0.000
H3 0.538 0.898 0.820
H4 0.538 0.898 -0.820

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.47491.03541.0354
F21.47491.94411.9441
H31.03541.94411.6406
H41.03541.94411.6406

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.031 F2 N1 H4 100.031
H3 N1 H4 104.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.401      
2 F -0.207      
3 H 0.304      
4 H 0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.014 1.592 0.000 2.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.366 2.054 0.000
y 2.054 -12.026 0.000
z 0.000 0.000 -10.200
Traceless
 xyz
x -1.252 2.054 0.000
y 2.054 -0.743 0.000
z 0.000 0.000 1.996
Polar
3z2-r23.991
x2-y2-0.339
xy2.054
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.723 0.127 0.000
y 0.127 2.394 0.000
z 0.000 0.000 1.808


<r2> (average value of r2) Å2
<r2> 19.578
(<r2>)1/2 4.425