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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-154.956709
Energy at 298.15K-154.959400
Nuclear repulsion energy35.913959
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 HF/LANL2DZ
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' 3721 3349 0.84      
2 A' 1784 1605 40.76      
3 A' 1255 1130 133.15      
4 A' 1017 915 46.07      
5 A" 3865 3478 10.32      
6 A" 1412 1271 1.69      

Unscaled Zero Point Vibrational Energy (zpe) 6527.4 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 5874.0 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 HF/LANL2DZ
ABC
9.20139 0.88077 0.83795

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.056 0.689 0.000
F2 -0.056 -0.742 0.000
H3 0.449 0.927 0.835
H4 0.449 0.927 -0.835

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.43131.00421.0042
F21.43131.93341.9334
H31.00421.93341.6699
H41.00421.93341.6699

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 103.706 F2 N1 H4 103.706
H3 N1 H4 112.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.317      
2 F -0.332      
3 H 0.325      
4 H 0.325      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.232 2.156 0.000 3.103
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.087 2.129 0.000
y 2.129 -11.655 0.000
z 0.000 0.000 -9.388
Traceless
 xyz
x -1.565 2.129 0.000
y 2.129 -0.918 0.000
z 0.000 0.000 2.483
Polar
3z2-r24.966
x2-y2-0.432
xy2.129
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.755 0.241 0.000
y 0.241 1.960 0.000
z 0.000 0.000 1.316


<r2> (average value of r2) Å2
<r2> 18.744
(<r2>)1/2 4.329