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: B3PW91/6-31G**

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 B3PW91/6-31G**
 hartrees
Energy at 0K-304.702044
Energy at 298.15K-304.703670
HF Energy-304.702044
Nuclear repulsion energy118.470212
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 B3PW91/6-31G**
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' 1800 1725 178.46      
2 A' 959 919 17.80      
3 A' 842 807 73.75      
4 A' 491 471 70.66      
5 A' 264 253 1.50      
6 A" 445 426 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 2400.4 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 2300.6 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 B3PW91/6-31G**
ABC
0.74996 0.24609 0.18529

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.324 0.337 0.000
O2 0.000 0.888 0.000
N3 -0.978 -0.078 0.000
O4 -0.634 -1.199 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43412.33942.4893
O21.43411.37462.1815
N32.33941.37461.1730
O42.48932.18151.1730

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 112.784 O2 N3 O4 117.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.135      
2 O -0.004      
3 N 0.343      
4 O -0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.399 0.200 0.000 0.446
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.604 -0.325 0.000
y -0.325 -21.348 0.000
z 0.000 0.000 -19.309
Traceless
 xyz
x -0.275 -0.325 0.000
y -0.325 -1.392 0.000
z 0.000 0.000 1.667
Polar
3z2-r23.333
x2-y20.744
xy-0.325
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.354 0.573 0.000
y 0.573 3.141 0.000
z 0.000 0.000 1.288


<r2> (average value of r2) Å2
<r2> 57.331
(<r2>)1/2 7.572