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

using model chemistry: PBEPBEultrafine/3-21G

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 PBEPBEultrafine/3-21G
 hartrees
Energy at 0K-302.871764
Energy at 298.15K-302.873183
HF Energy-302.871764
Nuclear repulsion energy111.660657
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 PBEPBEultrafine/3-21G
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' 1443 1430 130.75      
2 A' 1005 996 13.82      
3 A' 716 709 23.70      
4 A' 522 517 38.46      
5 A' 198 197 0.03      
6 A" 344 341 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 2114.1 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 2094.9 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 PBEPBEultrafine/3-21G
ABC
0.63701 0.22857 0.16821

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.328 0.368 0.000
O2 0.000 1.019 0.000
N3 -1.081 -0.183 0.000
O4 -0.548 -1.273 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.47922.47182.4925
O21.47921.61632.3560
N32.47181.61631.2135
O42.49252.35601.2135

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 105.890 O2 N3 O4 111.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.071      
2 O -0.033      
3 N 0.286      
4 O -0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.513 -0.244 0.000 0.569
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.150 0.054 0.000
y 0.054 -21.090 0.000
z 0.000 0.000 -19.196
Traceless
 xyz
x -0.007 0.054 0.000
y 0.054 -1.417 0.000
z 0.000 0.000 1.424
Polar
3z2-r22.848
x2-y20.940
xy0.054
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.104 0.637 0.000
y 0.637 3.185 0.000
z 0.000 0.000 0.669


<r2> (average value of r2) Å2
<r2> 61.763
(<r2>)1/2 7.859