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: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-945.558848
Energy at 298.15K-945.559853
HF Energy-945.447234
Nuclear repulsion energy111.277063
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 B2PLYP/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 2775 2634 82.82      
2 A1 749 711 35.85      
3 A1 300 285 1.24      
4 B1 801 761 18.25      
5 B2 1138 1081 228.63      
6 B2 921 874 224.21      

Unscaled Zero Point Vibrational Energy (zpe) 3342.6 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 3172.8 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 B2PLYP/6-31G*
ABC
1.57884 0.10459 0.09809

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/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 1.882
Cl3 0.000 1.518 -0.158
Cl4 0.000 -1.518 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18321.74351.7435
H21.18322.54342.5434
Cl31.74352.54343.0362
Cl41.74352.54343.0362

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 119.457 H2 B1 Cl4 119.457
Cl3 B1 Cl4 121.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.154      
2 H 0.045      
3 Cl -0.099      
4 Cl -0.099      


Electric dipole moments


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 2.483 0.000 0.000
y 0.000 6.946 0.000
z 0.000 0.000 4.072


<r2> (average value of r2) Å2
<r2> 104.912
(<r2>)1/2 10.243