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

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-65.724553
Energy at 298.15K-65.726081
HF Energy-65.724553
Nuclear repulsion energy63.438257
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 wB97X-D/CEP-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' 1639 1639 181.08      
2 A' 934 934 19.89      
3 A' 778 778 48.33      
4 A' 545 545 94.63      
5 A' 252 252 1.37      
6 A" 352 352 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 2249.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2249.7 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 wB97X-D/CEP-31G
ABC
0.70354 0.22334 0.16952

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.371 0.386 0.000
O2 0.000 0.928 0.000
N3 -1.028 -0.113 0.000
O4 -0.643 -1.264 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.47422.45062.6039
O21.47421.46282.2843
N32.45061.46281.2140
O42.60392.28431.2140

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 113.101 O2 N3 O4 116.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.129      
2 O 0.017      
3 N 0.113      
4 O -0.001      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.839 -0.179 0.000 0.857
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.939 -0.274 0.000
y -0.274 -22.851 0.000
z 0.000 0.000 -19.686
Traceless
 xyz
x -0.671 -0.274 0.000
y -0.274 -2.039 0.000
z 0.000 0.000 2.709
Polar
3z2-r25.419
x2-y20.912
xy-0.274
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.705 0.644 0.000
y 0.644 3.519 0.000
z 0.000 0.000 0.907


<r2> (average value of r2) Å2
<r2> 50.210
(<r2>)1/2 7.086