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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: SVWN/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at SVWN/TZVP
 hartrees
Energy at 0K-155.042436
Energy at 298.15K-155.045100
HF Energy-155.042436
Nuclear repulsion energy36.093413
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 SVWN/TZVP
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' 3308 3270 0.24      
2 A' 1550 1532 34.99      
3 A' 1183 1169 95.57      
4 A' 949 938 26.94      
5 A" 3421 3382 2.19      
6 A" 1288 1274 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 5849.4 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 5782.2 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 SVWN/TZVP
ABC
8.73663 0.89987 0.86322

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.065 0.681 0.000
F2 -0.065 -0.730 0.000
H3 0.516 0.902 0.822
H4 0.516 0.902 -0.822

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.41161.03071.0307
F21.41161.91791.9179
H31.03071.91791.6443
H41.03071.91791.6443

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 102.373 F2 N1 H4 102.373
H3 N1 H4 105.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.282      
2 F -0.205      
3 H 0.244      
4 H 0.244      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.006 1.462 0.000 2.483
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.200 2.032 0.000
y 2.032 -11.762 0.000
z 0.000 0.000 -9.903
Traceless
 xyz
x -1.368 2.032 0.000
y 2.032 -0.711 0.000
z 0.000 0.000 2.079
Polar
3z2-r24.158
x2-y2-0.438
xy2.032
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.441 0.178 0.000
y 0.178 1.991 0.000
z 0.000 0.000 1.682


<r2> (average value of r2) Å2
<r2> 18.680
(<r2>)1/2 4.322