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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-945.920998
Energy at 298.15K-945.921983
Nuclear repulsion energy110.885304
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 B3LYP/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 2735 2628 80.38      
2 A1 733 704 34.85      
3 A1 295 283 1.13      
4 B1 787 756 16.62      
5 B2 1112 1069 210.60      
6 B2 898 863 227.77      

Unscaled Zero Point Vibrational Energy (zpe) 3280.0 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 3151.4 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 B3LYP/6-31G**
ABC
1.56760 0.10385 0.09739

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.703
H2 0.000 0.000 1.886
Cl3 0.000 1.524 -0.159
Cl4 0.000 -1.524 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18321.75011.7501
H21.18322.54972.5497
Cl31.75012.54973.0470
Cl41.75012.54973.0470

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 119.480 H2 B1 Cl4 119.480
Cl3 B1 Cl4 121.039
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.124      
2 H 0.015      
3 Cl -0.070      
4 Cl -0.070      


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 0.598 0.598
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.399 0.000 0.000
y 0.000 -32.426 0.000
z 0.000 0.000 -30.997
Traceless
 xyz
x 1.313 0.000 0.000
y 0.000 -1.728 0.000
z 0.000 0.000 0.415
Polar
3z2-r20.830
x2-y22.027
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.535 0.000 0.000
y 0.000 7.022 0.000
z 0.000 0.000 4.115


<r2> (average value of r2) Å2
<r2> 105.332
(<r2>)1/2 10.263