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

using model chemistry: HF/6-31G

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 HF/6-31G
 hartrees
Energy at 0K-303.215869
Energy at 298.15K-303.217545
HF Energy-303.215869
Nuclear repulsion energy117.580007
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 HF/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' 1919 1732 209.89      
2 A' 1083 978 9.67      
3 A' 861 778 40.08      
4 A' 606 548 223.31      
5 A' 335 303 3.41      
6 A" 307 277 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 2555.4 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 2307.2 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 HF/6-31G
ABC
0.73687 0.24330 0.18291

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.317 0.352 0.000
O2 0.000 0.918 0.000
N3 -1.002 -0.124 0.000
O4 -0.604 -1.207 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43312.36712.4741
O21.43311.44562.2094
N32.36711.44561.1539
O42.47412.20941.1539

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 110.624 O2 N3 O4 115.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.169      
2 O -0.108      
3 N 0.510      
4 O -0.232      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.116 -0.310 0.000 1.159
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.912 -0.258 0.000
y -0.258 -23.364 0.000
z 0.000 0.000 -19.714
Traceless
 xyz
x -0.373 -0.258 0.000
y -0.258 -2.551 0.000
z 0.000 0.000 2.924
Polar
3z2-r25.848
x2-y21.452
xy-0.258
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.313 0.336 0.000
y 0.336 2.980 0.000
z 0.000 0.000 0.835


<r2> (average value of r2) Å2
<r2> 58.705
(<r2>)1/2 7.662