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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-220.923216
Energy at 298.15K-220.924436
Nuclear repulsion energy61.585458
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 LSDA/STO-3G
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 2955 2646 20.92      
2 A1 1248 1118 25.01      
3 A1 555 497 8.91      
4 B1 907 812 30.08      
5 B2 1630 1459 136.86      
6 B2 1202 1076 3.38      

Unscaled Zero Point Vibrational Energy (zpe) 4247.9 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 3804.0 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 LSDA/STO-3G
ABC
2.49291 0.34474 0.30286

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.457
H2 0.000 0.000 1.641
F3 0.000 1.134 -0.218
F4 0.000 -1.134 -0.218

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18451.31981.3198
H21.18452.17782.1778
F31.31982.17782.2689
F41.31982.17782.2689

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.734 H2 B1 F4 120.734
F3 B1 F4 118.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.177      
2 H -0.041      
3 F -0.068      
4 F -0.068      


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 -0.317 0.317
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.786 0.000 0.000
y 0.000 -14.533 0.000
z 0.000 0.000 -14.472
Traceless
 xyz
x 1.716 0.000 0.000
y 0.000 -0.904 0.000
z 0.000 0.000 -0.813
Polar
3z2-r2-1.626
x2-y21.747
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.494 0.000 0.000
y 0.000 1.361 0.000
z 0.000 0.000 0.963


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