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

using model chemistry: SVWN/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at SVWN/SDD
 hartrees
Energy at 0K-323.029331
Energy at 298.15K-323.030089
HF Energy-323.029331
Nuclear repulsion energy108.426202
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 SVWN/SDD
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' 817 817 0.00      
2 A2" 638 638 86.75      
3 E' 1405 1405 406.59      
3 E' 1405 1405 406.59      
4 E' 414 414 17.76      
4 E' 414 414 17.75      

Unscaled Zero Point Vibrational Energy (zpe) 2546.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2546.6 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 SVWN/SDD
ABC
0.32768 0.32768 0.16384

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/SDD

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.344 0.000
F3 1.164 -0.672 0.000
F4 -1.164 -0.672 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.34361.34361.3436
F21.34362.32722.3272
F31.34362.32722.3272
F41.34362.32722.3272

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 SVWN/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.432      
2 F -0.144      
3 F -0.144      
4 F -0.144      


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 -22.937 0.000 0.000
y 0.000 -22.937 0.000
z 0.000 0.000 -18.334
Traceless
 xyz
x -2.301 0.000 0.000
y 0.000 -2.301 0.000
z 0.000 0.000 4.603
Polar
3z2-r29.206
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 2.062 0.000 0.000
y 0.000 2.062 0.000
z 0.000 0.000 1.084


<r2> (average value of r2) Å2
<r2> 62.109
(<r2>)1/2 7.881