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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-272.396834
Energy at 298.15K-272.397589
HF Energy-272.004399
Nuclear repulsion energy69.594927
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 MP2/3-21G
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 946 903 3.86      
2 A1 388 370 1.03      
3 B2 968 924 13.30      

Unscaled Zero Point Vibrational Energy (zpe) 1151.0 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1098.6 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 MP2/3-21G
ABC
1.65351 0.33424 0.27804

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.659
F2 0.000 1.152 -0.293
F3 0.000 -1.152 -0.293

Atom - Atom Distances (Å)
  O1 F2 F3
O11.49441.4944
F21.49442.3042
F31.49442.3042

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 100.884
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.139     0.066
2 F -0.070     -0.033
3 F -0.070     -0.033


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 0.301 0.301
CHELPG        
AIM        
ESP 0.000 0.000 0.303 0.303


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.363 0.000 0.000
y 0.000 -14.098 0.000
z 0.000 0.000 -13.657
Traceless
 xyz
x -0.486 0.000 0.000
y 0.000 -0.087 0.000
z 0.000 0.000 0.573
Polar
3z2-r21.146
x2-y2-0.266
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.135 0.000 0.000
y 0.000 1.842 0.000
z 0.000 0.000 1.044


<r2> (average value of r2) Å2
<r2> 37.779
(<r2>)1/2 6.146