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

using model chemistry: B1B95/STO-3G

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/STO-3G
 hartrees
Energy at 0K-226.490921
Energy at 298.15K 
HF Energy-226.490921
Nuclear repulsion energy64.264655
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/STO-3G
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' 1682 1485 26.42 4.27 0.27 0.43
2 A' 1177 1039 66.14 3.83 0.26 0.41
3 A' 640 565 3.48 2.44 0.60 0.75

Unscaled Zero Point Vibrational Energy (zpe) 1749.4 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 1544.7 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/STO-3G
ABC
2.78691 0.40201 0.35133

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.005 -0.450 0.000
N2 0.000 0.567 0.000
O3 1.131 0.011 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.43012.1853
N21.43011.2601
O32.18531.2601

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 108.489
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.024      
2 N 0.086      
3 O -0.062      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.184 -0.330 0.000 0.378
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.320 0.292 0.000
y 0.292 -14.187 0.000
z 0.000 0.000 -12.432
Traceless
 xyz
x -1.011 0.292 0.000
y 0.292 -0.811 0.000
z 0.000 0.000 1.822
Polar
3z2-r23.644
x2-y2-0.133
xy0.292
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.768 0.210 0.000
y 0.210 0.623 0.000
z 0.000 0.000 0.377


<r2> (average value of r2) Å2
<r2> 31.924
(<r2>)1/2 5.650