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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G*
 hartrees
Energy at 0K-51.843110
Energy at 298.15K-51.844378
Nuclear repulsion energy32.922051
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 B1B95/CEP-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 2703 2587 118.24      
2 A1 1169 1119 125.14      
3 A1 534 511 21.82      
4 B1 913 874 60.90      
5 B2 1446 1384 415.88      
6 B2 1085 1038 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3924.4 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 3756.4 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 B1B95/CEP-31G*
ABC
2.45479 0.34412 0.30181

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.459
H2 0.000 0.000 1.658
F3 0.000 1.135 -0.220
F4 0.000 -1.135 -0.220

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.19871.32271.3227
H21.19872.19392.1939
F31.32272.19392.2709
F41.32272.19392.2709

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.860 H2 B1 F4 120.860
F3 B1 F4 118.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.104      
2 H 0.124      
3 F -0.114      
4 F -0.114      


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 0.963 0.963
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.341 0.000 0.000
y 0.000 -18.122 0.000
z 0.000 0.000 -15.299
Traceless
 xyz
x 2.369 0.000 0.000
y 0.000 -3.302 0.000
z 0.000 0.000 0.933
Polar
3z2-r21.865
x2-y23.781
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.467 0.000 0.000
y 0.000 2.115 0.000
z 0.000 0.000 1.909


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000