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All results from a given calculation for BF3 (Borane, trifluoro-)

using model chemistry: HSEh1PBE/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at HSEh1PBE/6-31G
 hartrees
Energy at 0K-324.181463
Energy at 298.15K-324.182277
HF Energy-324.181463
Nuclear repulsion energy108.192125
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 HSEh1PBE/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' 831 795 0.00      
2 A2" 631 603 113.88      
3 E' 1427 1365 381.03      
3 E' 1427 1365 381.07      
4 E' 442 422 16.84      
4 E' 442 422 16.84      

Unscaled Zero Point Vibrational Energy (zpe) 2599.1 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2486.3 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 HSEh1PBE/6-31G
ABC
0.32627 0.32627 0.16313

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.346 0.000
F3 1.166 -0.673 0.000
F4 -1.166 -0.673 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.34651.34651.3465
F21.34652.33222.3322
F31.34652.33222.3322
F41.34652.33222.3322

picture of Borane, trifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 B1 F3 120.000 F2 B1 F4 120.000
F3 B1 F4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.884      
2 F -0.295      
3 F -0.295      
4 F -0.295      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.542 0.000 0.000
y 0.000 -22.542 0.000
z 0.000 0.000 -17.643
Traceless
 xyz
x -2.449 0.000 0.000
y 0.000 -2.449 0.000
z 0.000 0.000 4.898
Polar
3z2-r29.797
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 1.753 0.000 0.000
y 0.000 1.753 0.000
z 0.000 0.000 0.926


<r2> (average value of r2) Å2
<r2> 62.012
(<r2>)1/2 7.875