return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for FONO (Nitrosyl hypofluorite)

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 cis 1A'
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-304.839578
Energy at 298.15K-304.841106
HF Energy-304.839578
Nuclear repulsion energy113.820728
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' 1641 1632 179.65      
2 A' 1072 1066 26.63      
3 A' 741 737 5.22      
4 A' 443 441 141.52      
5 A' 185 184 10.40      
6 A" 528 525 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 2305.3 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2292.6 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
0.73666 0.20648 0.16128

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)
F1 1.531 0.246 0.000
O2 0.000 0.860 0.000
N3 -0.938 0.032 0.000
O4 -0.902 -1.164 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.64992.47842.8128
O21.64991.25082.2162
N32.47841.25081.1970
O42.81282.21621.1970

picture of Nitrosyl hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 116.719 O2 N3 O4 129.737
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 F -0.184      
2 O -0.005      
3 N 0.329      
4 O -0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.497 0.287 0.000 1.524
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.479 -0.766 0.000
y -0.766 -20.696 0.000
z 0.000 0.000 -19.112
Traceless
 xyz
x -1.575 -0.766 0.000
y -0.766 -0.401 0.000
z 0.000 0.000 1.975
Polar
3z2-r23.951
x2-y2-0.783
xy-0.766
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.894 0.890 0.000
y 0.890 3.364 0.000
z 0.000 0.000 1.655


<r2> (average value of r2) Å2
<r2> 63.847
(<r2>)1/2 7.990