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

using model chemistry: B3PW91/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-175.498230
Energy at 298.15K 
HF Energy-175.498230
Nuclear repulsion energy33.771669
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 B3PW91/aug-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' 3745 3612 41.91 54.74 0.19 0.32
2 A' 1424 1374 56.68 3.37 0.45 0.62
3 A' 997 962 8.67 11.44 0.24 0.39

Unscaled Zero Point Vibrational Energy (zpe) 3083.0 cm-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 2973.8 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 B3PW91/aug-cc-pVDZ
ABC
19.51372 0.91719 0.87602

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.702 0.000
H2 -0.909 0.847 0.000
F3 0.053 -0.718 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97291.4202
H20.97291.8374
F31.42021.8374

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 98.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.022      
2 H 0.224      
3 F -0.246      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.696 0.895 0.000 1.917
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.146 -1.632 0.000
y -1.632 -10.162 0.000
z 0.000 0.000 -11.405
Traceless
 xyz
x 1.638 -1.632 0.000
y -1.632 0.113 0.000
z 0.000 0.000 -1.751
Polar
3z2-r2-3.502
x2-y21.016
xy-1.632
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.449 -0.136 0.000
y -0.136 2.149 0.000
z 0.000 0.000 1.228


<r2> (average value of r2) Å2
<r2> 16.570
(<r2>)1/2 4.071