return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: B1B95/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-155.671172
Energy at 298.15K-155.673859
Nuclear repulsion energy36.330867
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 B1B95/6-31G(2df,p)
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' 3424 3279 0.65      
2 A' 1633 1564 26.57      
3 A' 1269 1215 75.90      
4 A' 1003 960 21.66      
5 A" 3524 3375 0.09      
6 A" 1357 1300 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 6104.7 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5846.5 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 B1B95/6-31G(2df,p)
ABC
8.90146 0.90909 0.87459

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.065 0.679 0.000
F2 -0.065 -0.726 0.000
H3 0.523 0.892 0.807
H4 0.523 0.892 -0.807

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.40461.02081.0208
F21.40461.90091.9009
H31.02081.90091.6139
H41.02081.90091.6139

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 102.041 F2 N1 H4 102.041
H3 N1 H4 104.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.340      
2 F -0.204      
3 H 0.272      
4 H 0.272      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.736 1.279 0.000 2.156
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.360 1.806 0.000
y 1.806 -11.069 0.000
z 0.000 0.000 -9.572
Traceless
 xyz
x -1.040 1.806 0.000
y 1.806 -0.603 0.000
z 0.000 0.000 1.643
Polar
3z2-r23.286
x2-y2-0.291
xy1.806
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.364 0.210 0.000
y 0.210 1.936 0.000
z 0.000 0.000 1.678


<r2> (average value of r2) Å2
<r2> 18.136
(<r2>)1/2 4.259