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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3B3
 hartrees
Energy at 0K-229.619011
Energy at 298.15K-229.614965
HF Energy-229.702528
Nuclear repulsion energy65.726587
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 B3LYP/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' 1913 1837 192.35 8.71 0.25 0.40
2 A' 845 812 181.62 4.22 0.35 0.52
3 A' 568 545 72.20 7.27 0.42 0.60

Unscaled Zero Point Vibrational Energy (zpe) 1663.3 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1597.2 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 B3LYP/6-31G*
ABC
3.17986 0.40091 0.35602

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.961 -0.579 0.000
N2 0.000 0.556 0.000
O3 1.081 0.165 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.48702.1736
N21.48701.1495
O32.17361.1495

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.268      
2 N 0.371      
3 O -0.102      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.792 0.642 0.000 1.020
CHELPG 0.787 0.757 0.000 1.092
AIM 0.457 -0.786 0.000 0.909
ESP 0.796 0.741 0.000 1.088


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 32.539
(<r2>)1/2 5.704