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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-304.907812
Energy at 298.15K-304.909148
HF Energy-304.907812
Nuclear repulsion energy117.332243
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 B3LYPultrafine/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' 1790 1730 210.01      
2 A' 922 891 4.72      
3 A' 797 770 92.46      
4 A' 330 319 61.75      
5 A' 191 185 20.83      
6 A" 428 413 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 2229.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2154.0 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 B3LYPultrafine/6-311G*
ABC
0.75310 0.23663 0.18006

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.347 0.357 0.000
O2 0.000 0.894 0.000
N3 -0.991 -0.100 0.000
O4 -0.648 -1.208 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.45032.38252.5361
O21.45031.40332.1999
N32.38251.40331.1606
O42.53612.19991.1606

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 113.200 O2 N3 O4 117.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.137      
2 O -0.007      
3 N 0.264      
4 O -0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.736 -0.053 0.000 0.738
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.216 -0.276 0.000
y -0.276 -21.820 0.000
z 0.000 0.000 -19.518
Traceless
 xyz
x -0.546 -0.276 0.000
y -0.276 -1.453 0.000
z 0.000 0.000 2.000
Polar
3z2-r24.000
x2-y20.605
xy-0.276
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.460 0.609 0.000
y 0.609 3.156 0.000
z 0.000 0.000 1.105


<r2> (average value of r2) Å2
<r2> 58.886
(<r2>)1/2 7.674