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All results from a given calculation for BCl3 (Borane, trichloro-)

using model chemistry: LSDA/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-1395.569935
Energy at 298.15K-1395.570154
Nuclear repulsion energy230.196182
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/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' 476 468 0.00      
2 A2" 458 450 2.58      
3 E' 965 947 315.98      
3 E' 965 947 315.97      
4 E' 260 255 0.79      
4 E' 260 255 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 1691.9 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 1661.4 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/3-21G*
ABC
0.10653 0.10653 0.05327

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Cl2 0.000 1.737 0.000
Cl3 1.504 -0.868 0.000
Cl4 -1.504 -0.868 0.000

Atom - Atom Distances (Å)
  B1 Cl2 Cl3 Cl4
B11.73691.73691.7369
Cl21.73693.00843.0084
Cl31.73693.00843.0084
Cl41.73693.00843.0084

picture of Borane, trichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 Cl3 120.000 Cl2 B1 Cl4 120.000
Cl3 B1 Cl4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.175      
2 Cl -0.058      
3 Cl -0.058      
4 Cl -0.058      


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 -43.402 0.000 0.000
y 0.000 -43.402 0.000
z 0.000 0.000 -42.629
Traceless
 xyz
x -0.386 0.000 0.000
y 0.000 -0.386 0.000
z 0.000 0.000 0.773
Polar
3z2-r21.546
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 7.401 0.000 0.000
y 0.000 7.401 0.000
z 0.000 0.000 3.010


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