National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for DF (Hydrofluoric acid-d)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-100.433189
Energy at 298.15K 
Nuclear repulsion energy5.179807
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 B3LYP/6-31G(2df,p)
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 2983 2879 32.18

Unscaled Zero Point Vibrational Energy (zpe) 1491.5 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1439.3 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 B3LYP/6-31G(2df,p)
B
10.95004

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.092
H2 0.000 0.000 -0.828

Atom - Atom Distances (Å)

  F1 H2
F10.9195
H20.9195

picture of Hydrofluoric acid-d
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 F -0.327      
2 H 0.327      

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 -1.729 1.729
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -5.366 0.000 0.000
y 0.000 -5.366 0.000
z 0.000 0.000 -3.502
Traceless
 xyz
x -0.932 0.000 0.000
y 0.000 -0.932 0.000
z 0.000 0.000 1.864
Polar
3z2-r23.727
x2-y20.000
xy0.000
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 0.458 0.000 0.000
y 0.000 0.458 0.000
z 0.000 0.000 0.774

<r2> (averge value of r2) Å2

<r2> 3.724
(<r2>)1/2 1.930