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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: BLYP/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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-155.691512
Energy at 298.15K-155.694166
Nuclear repulsion energy35.392417
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/6-31G(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' 3242 3225 3.90      
2 A' 1571 1563 20.80      
3 A' 1252 1245 59.64      
4 A' 883 878 19.83      
5 A" 3338 3320 1.71      
6 A" 1281 1274 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 5784.3 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5752.5 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 BLYP/6-31G(2df,p)
ABC
8.59755 0.85627 0.82696

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.068 0.704 0.000
F2 -0.068 -0.747 0.000
H3 0.543 0.899 0.812
H4 0.543 0.899 -0.812

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.45061.03481.0348
F21.45061.93411.9341
H31.03481.93411.6242
H41.03481.93411.6242

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.857 F2 N1 H4 100.857
H3 N1 H4 103.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.328      
2 F -0.167      
3 H 0.247      
4 H 0.247      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.707 1.256 0.000 2.119
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.406 1.771 0.000
y 1.771 -11.196 0.000
z 0.000 0.000 -9.748
Traceless
 xyz
x -0.933 1.771 0.000
y 1.771 -0.619 0.000
z 0.000 0.000 1.553
Polar
3z2-r23.106
x2-y2-0.209
xy1.771
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.428 0.228 0.000
y 0.228 2.052 0.000
z 0.000 0.000 1.757


<r2> (average value of r2) Å2
<r2> 18.820
(<r2>)1/2 4.338