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All results from a given calculation for F2O (Difluorine monoxide)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-274.430016
Energy at 298.15K-274.430874
HF Energy-274.430016
Nuclear repulsion energy74.213525
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 HSEh1PBE/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 A1 1046 998 12.36      
2 A1 493 471 0.89      
3 B2 930 888 109.53      

Unscaled Zero Point Vibrational Energy (zpe) 1234.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1178.5 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 HSEh1PBE/6-31+G**
ABC
2.02468 0.36882 0.31199

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.595
F2 0.000 1.097 -0.265
F3 0.000 -1.097 -0.265

Atom - Atom Distances (Å)
  O1 F2 F3
O11.39381.3938
F21.39382.1936
F31.39382.1936

picture of Difluorine monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 O1 F3 103.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.093      
2 F -0.047      
3 F -0.047      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.320 0.320
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.135 0.000 0.000
y 0.000 -14.888 0.000
z 0.000 0.000 -14.486
Traceless
 xyz
x -0.448 0.000 0.000
y 0.000 -0.078 0.000
z 0.000 0.000 0.526
Polar
3z2-r21.052
x2-y2-0.246
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.108 0.000 0.000
y 0.000 2.716 0.000
z 0.000 0.000 1.659


<r2> (average value of r2) Å2
<r2> 35.016
(<r2>)1/2 5.917