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

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*
 hartrees
Energy at 0K-304.820498
Energy at 298.15K-304.822076
HF Energy-304.820498
Nuclear repulsion energy119.155800
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 B1B95/6-311G*
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' 1838 1762 204.37      
2 A' 963 923 7.27      
3 A' 838 804 89.85      
4 A' 450 432 98.63      
5 A' 259 248 0.97      
6 A" 434 416 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 2390.8 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 2291.9 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 B1B95/6-311G*
ABC
0.76310 0.24802 0.18718

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.313 0.345 0.000
O2 0.000 0.887 0.000
N3 -0.978 -0.093 0.000
O4 -0.622 -1.193 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.42102.33282.4722
O21.42101.38462.1711
N32.33281.38461.1558
O42.47222.17111.1558

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 112.495 O2 N3 O4 117.153
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.130      
2 O -0.007      
3 N 0.273      
4 O -0.136      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.623 0.034 0.000 0.624
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.113 -0.267 0.000
y -0.267 -21.760 0.000
z 0.000 0.000 -19.408
Traceless
 xyz
x -0.529 -0.267 0.000
y -0.267 -1.499 0.000
z 0.000 0.000 2.028
Polar
3z2-r24.057
x2-y20.647
xy-0.267
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.263 0.523 0.000
y 0.523 3.078 0.000
z 0.000 0.000 1.107


<r2> (average value of r2) Å2
<r2> 57.095
(<r2>)1/2 7.556