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

using model chemistry: PBE1PBE/6-31+G**

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 PBE1PBE/6-31+G**
 hartrees
Energy at 0K-304.529165
Energy at 298.15K-304.530798
HF Energy-304.529165
Nuclear repulsion energy118.772252
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 PBE1PBE/6-31+G**
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' 1812 1731 220.23      
2 A' 956 913 23.97      
3 A' 836 798 99.15      
4 A' 513 490 70.20      
5 A' 248 237 5.55      
6 A" 458 438 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 2411.7 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 2303.9 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 PBE1PBE/6-31+G**
ABC
0.76093 0.24471 0.18516

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.335 0.332 0.000
O2 0.000 0.876 0.000
N3 -0.967 -0.065 0.000
O4 -0.657 -1.193 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.44182.33602.5092
O21.44181.34892.1711
N32.33601.34891.1702
O42.50922.17111.1702

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 113.617 O2 N3 O4 118.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.123      
2 O 0.228      
3 N -0.127      
4 O 0.022      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.593 0.222 0.000 0.633
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.596 -0.339 0.000
y -0.339 -22.003 0.000
z 0.000 0.000 -19.888
Traceless
 xyz
x -0.650 -0.339 0.000
y -0.339 -1.261 0.000
z 0.000 0.000 1.912
Polar
3z2-r23.823
x2-y20.407
xy-0.339
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.059 0.613 0.000
y 0.613 3.712 0.000
z 0.000 0.000 1.814


<r2> (average value of r2) Å2
<r2> 57.812
(<r2>)1/2 7.603