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

using model chemistry: B97D3/cc-pVDZ

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 B97D3/cc-pVDZ
 hartrees
Energy at 0K-304.713214
Energy at 298.15K-304.714800
HF Energy-304.713214
Nuclear repulsion energy 
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 B97D3/cc-pVDZ
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' 1766 1751 206.23      
2 A' 1204 1194 60.31      
3 A' 742 735 16.94      
4 A' 485 481 121.39      
5 A' 179 178 6.22      
6 A" 543 539 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 2459.7 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 2438.8 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 B97D3/cc-pVDZ
ABC
0.74673 0.19684 0.15578

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.591 0.204 0.000
O2 0.000 0.850 0.000
N3 -0.921 0.056 0.000
O4 -0.984 -1.129 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.71742.51662.9002
O21.71741.21602.2102
N32.51661.21601.1864
O42.90022.21021.1864

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 117.137 O2 N3 O4 133.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.250      
2 O 0.040      
3 N 0.303      
4 O -0.093      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.231 0.250 0.000 2.245
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.165 -1.018 0.000
y -1.018 -20.597 0.000
z 0.000 0.000 -18.954
Traceless
 xyz
x -2.389 -1.018 0.000
y -1.018 -0.037 0.000
z 0.000 0.000 2.426
Polar
3z2-r24.853
x2-y2-1.568
xy-1.018
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.851 0.911 0.000
y 0.911 2.954 0.000
z 0.000 0.000 1.004


<r2> (average value of r2) Å2
<r2> 65.698
(<r2>)1/2 8.105