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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-225.160872
Energy at 298.15K-225.162091
Nuclear repulsion energy59.702664
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 BLYP/6-31G
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 2725 2704 100.14      
2 A1 1064 1056 85.58      
3 A1 493 489 19.49      
4 B1 894 887 57.80      
5 B2 1350 1340 278.06      
6 B2 1087 1078 3.20      

Unscaled Zero Point Vibrational Energy (zpe) 3805.7 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3776.7 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 BLYP/6-31G
ABC
2.31967 0.32505 0.28510

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.482
H2 0.000 0.000 1.670
F3 0.000 1.168 -0.227
F4 0.000 -1.168 -0.227

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18751.36651.3665
H21.18752.22732.2273
F31.36652.22732.3366
F41.36652.22732.3366

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 121.243 H2 B1 F4 121.243
F3 B1 F4 117.515
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.558      
2 H -0.051      
3 F -0.253      
4 F -0.253      


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 1.041 1.041
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.377 0.000 0.000
y 0.000 -18.690 0.000
z 0.000 0.000 -15.788
Traceless
 xyz
x 2.862 0.000 0.000
y 0.000 -3.607 0.000
z 0.000 0.000 0.745
Polar
3z2-r21.490
x2-y24.313
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 39.614
(<r2>)1/2 6.294