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All results from a given calculation for BHCl2 (Borane, dichloro-)

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 C2V 1A1
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-945.587059
Energy at 298.15K-945.588053
Nuclear repulsion energy111.456889
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 2740 2606 81.71      
2 A1 748 712 35.52      
3 A1 298 284 1.15      
4 B1 784 746 15.74      
5 B2 1118 1064 239.04      
6 B2 920 875 202.74      

Unscaled Zero Point Vibrational Energy (zpe) 3304.3 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3142.4 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 HSEh1PBE/6-31G*
ABC
1.57598 0.10504 0.09848

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.699
H2 0.000 0.000 1.887
Cl3 0.000 1.515 -0.158
Cl4 0.000 -1.515 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18831.74061.7406
H21.18832.54552.5455
Cl31.74062.54553.0296
Cl41.74062.54553.0296

picture of Borane, dichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 Cl3 119.510 H2 B1 Cl4 119.510
Cl3 B1 Cl4 120.980
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 0.053      
2 H 0.069      
3 Cl -0.061      
4 Cl -0.061      


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 0.577 0.577
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.418 0.000 0.000
y 0.000 -32.310 0.000
z 0.000 0.000 -30.967
Traceless
 xyz
x 1.220 0.000 0.000
y 0.000 -1.618 0.000
z 0.000 0.000 0.397
Polar
3z2-r20.795
x2-y21.892
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.526 0.000 0.000
y 0.000 6.952 0.000
z 0.000 0.000 4.122


<r2> (average value of r2) Å2
<r2> 104.382
(<r2>)1/2 10.217