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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-223.061164
Energy at 298.15K-223.062509
Nuclear repulsion energy61.048003
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 HF/3-21G
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 2945 2667 140.26      
2 A1 1257 1138 129.02      
3 A1 560 507 35.00      
4 B1 1021 925 150.08      
5 B2 1622 1469 376.50      
6 B2 1250 1132 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 4327.3 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 3918.8 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 HF/3-21G
ABC
2.38158 0.34190 0.29898

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.476
H2 0.000 0.000 1.647
F3 0.000 1.139 -0.224
F4 0.000 -1.139 -0.224

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.17111.33681.3368
H21.17112.19032.1903
F31.33682.19032.2783
F41.33682.19032.2783

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 121.559 H2 B1 F4 121.559
F3 B1 F4 116.883
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.882 0.934   1.107
2 H -0.102 -0.225   -0.255
3 F -0.390 -0.355   -0.426
4 F -0.390 -0.355   -0.426


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 1.390 1.390
CHELPG 0.000 0.000 1.014 1.014
AIM        
ESP 0.000 0.000 1.434 1.434


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.740 0.000 0.000
y 0.000 -19.372 0.000
z 0.000 0.000 -15.827
Traceless
 xyz
x 3.859 0.000 0.000
y 0.000 -4.589 0.000
z 0.000 0.000 0.730
Polar
3z2-r21.459
x2-y25.632
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.870 0.000 0.000
y 0.000 1.513 0.000
z 0.000 0.000 1.458


<r2> (average value of r2) Å2
<r2> 38.292
(<r2>)1/2 6.188