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All results from a given calculation for BBr3 (Boron tribromide)

using model chemistry: SVWN/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at SVWN/6-311G*
 hartrees
Energy at 0K-7738.743160
Energy at 298.15K-7738.751492
HF Energy-7738.743160
Nuclear repulsion energy741.638309
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/6-311G*
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' 287 284 0.00      
2 A2" 373 369 0.00      
3 E' 840 832 291.20      
3 E' 840 832 291.19      
4 E' 151 149 0.05      
4 E' 151 149 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1320.2 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 1307.5 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/6-311G*
ABC
0.03993 0.03993 0.01996

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Br2 0.000 1.889 0.000
Br3 1.636 -0.944 0.000
Br4 -1.636 -0.944 0.000

Atom - Atom Distances (Å)
  B1 Br2 Br3 Br4
B11.88851.88851.8885
Br21.88853.27103.2710
Br31.88853.27103.2710
Br41.88853.27103.2710

picture of Boron tribromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 B1 Br3 120.000 Br2 B1 Br4 120.000
Br3 B1 Br4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.130      
2 Br 0.043      
3 Br 0.043      
4 Br 0.043      


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 -59.113 0.000 0.000
y 0.000 -59.113 0.000
z 0.000 0.000 -59.739
Traceless
 xyz
x 0.313 0.000 0.000
y 0.000 0.313 0.000
z 0.000 0.000 -0.627
Polar
3z2-r2-1.254
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 11.407 0.000 0.000
y 0.000 11.408 0.000
z 0.000 0.000 5.000


<r2> (average value of r2) Å2
<r2> 411.539
(<r2>)1/2 20.286