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: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-304.623162
Energy at 298.15K-304.624723
HF Energy-304.623162
Nuclear repulsion energy118.988943
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 HSEh1PBE/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' 1818 1746 207.39      
2 A' 954 916 6.89      
3 A' 823 790 106.56      
4 A' 434 417 66.15      
5 A' 240 230 5.62      
6 A" 458 440 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 2363.8 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 2270.2 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 HSEh1PBE/6-311G**
ABC
0.76719 0.24486 0.18561

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.333 0.337 0.000
O2 0.000 0.876 0.000
N3 -0.969 -0.074 0.000
O4 -0.652 -1.190 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43762.33782.5043
O21.43761.35662.1666
N32.33781.35661.1605
O42.50432.16661.1605

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 113.551 O2 N3 O4 118.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.135      
2 O 0.007      
3 N 0.276      
4 O -0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.605 0.140 0.000 0.621
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.274 -0.348 0.000
y -0.348 -21.837 0.000
z 0.000 0.000 -19.444
Traceless
 xyz
x -0.633 -0.348 0.000
y -0.348 -1.478 0.000
z 0.000 0.000 2.111
Polar
3z2-r24.222
x2-y20.563
xy-0.348
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.406 0.564 0.000
y 0.564 3.074 0.000
z 0.000 0.000 1.111


<r2> (average value of r2) Å2
<r2> 57.510
(<r2>)1/2 7.584