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All results from a given calculation for HOF (Hypofluorous acid)

using model chemistry: B2PLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-174.402849
Energy at 298.15K 
HF Energy-174.318596
Nuclear repulsion energy32.239914
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 B2PLYP/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 A' 3381 3381 2.94 68.77 0.36 0.53
2 A' 1310 1310 60.12 8.30 0.70 0.83
3 A' 1015 1015 0.45 6.44 0.30 0.46

Unscaled Zero Point Vibrational Energy (zpe) 2853.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2853.3 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 B2PLYP/3-21G
ABC
18.06422 0.83224 0.79559

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 0.741 0.000
H2 -0.942 0.853 0.000
F3 0.055 -0.753 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.00421.4938
H21.00421.8910
F31.49381.8910

picture of Hypofluorous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 O1 F3 96.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.262      
2 H 0.383      
3 F -0.121      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.990 0.839 0.000 2.160
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.462 -1.731 0.000
y -1.731 -9.604 -0.000
z 0.000 -0.000 -10.537
Traceless
 xyz
x 1.608 -1.731 0.000
y -1.731 -0.104 -0.000
z 0.000 -0.000 -1.504
Polar
3z2-r2-3.008
x2-y21.141
xy-1.731
xz0.000
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.835 -0.219 0.000
y -0.219 1.598 0.000
z 0.000 0.000 0.128


<r2> (average value of r2) Å2
<r2> 17.117
(<r2>)1/2 4.137