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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-155.625571
Energy at 298.15K-155.628234
HF Energy-155.625571
Nuclear repulsion energy 
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 B97D3/6-31G*
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' 3257 3193 7.02      
2 A' 1626 1594 21.38      
3 A' 1290 1265 60.08      
4 A' 908 891 24.49      
5 A" 3377 3311 5.13      
6 A" 1313 1287 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 5886.0 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5770.6 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 B97D3/6-31G*
ABC
8.62464 0.86628 0.83638

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.068 0.700 0.000
F2 -0.068 -0.742 0.000
H3 0.542 0.890 0.811
H4 0.542 0.890 -0.811

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.44261.03211.0321
F21.44261.92181.9218
H31.03211.92181.6216
H41.03211.92181.6216

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.583 F2 N1 H4 100.583
H3 N1 H4 103.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.366      
2 F -0.268      
3 H 0.317      
4 H 0.317      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.934 1.311 0.000 2.337
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.392 1.925 0.000
y 1.925 -11.104 0.000
z 0.000 0.000 -9.667
Traceless
 xyz
x -1.006 1.925 0.000
y 1.925 -0.575 0.000
z 0.000 0.000 1.581
Polar
3z2-r23.161
x2-y2-0.288
xy1.925
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.178 0.242 0.000
y 0.242 1.827 0.000
z 0.000 0.000 1.561


<r2> (average value of r2) Å2
<r2> 18.648
(<r2>)1/2 4.318