return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-945.926338
Energy at 298.15K-945.927322
HF Energy-945.926338
Nuclear repulsion energy111.060302
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 TPSSh/6-31+G**
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 2742 2639 86.23      
2 A1 731 704 34.07      
3 A1 294 283 0.97      
4 B1 784 754 12.38      
5 B2 1109 1067 221.74      
6 B2 900 866 246.12      

Unscaled Zero Point Vibrational Energy (zpe) 3279.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3156.7 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 TPSSh/6-31+G**
ABC
1.56417 0.10429 0.09777

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.704
H2 0.000 0.000 1.887
Cl3 0.000 1.520 -0.159
Cl4 0.000 -1.520 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18301.74791.7479
H21.18302.54862.5486
Cl31.74792.54863.0406
Cl41.74792.54863.0406

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 119.568 H2 B1 Cl4 119.568
Cl3 B1 Cl4 120.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.013      
2 H 0.041      
3 Cl -0.014      
4 Cl -0.014      


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 0.596 0.596
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.350 0.000 0.000
y 0.000 7.618 0.000
z 0.000 0.000 4.797


<r2> (average value of r2) Å2
<r2> 105.178
(<r2>)1/2 10.256