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: HF/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 HF/6-31G**
 hartrees
Energy at 0K-944.307736
Energy at 298.15K-944.308794
Nuclear repulsion energy111.188189
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 HF/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 2852 2574 103.72      
2 A1 769 694 53.34      
3 A1 311 281 2.20      
4 B1 849 766 36.91      
5 B2 1196 1079 260.23      
6 B2 944 852 263.96      

Unscaled Zero Point Vibrational Energy (zpe) 3460.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3123.2 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 HF/6-31G**
ABC
1.56872 0.10450 0.09798

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

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 1.879
Cl3 0.000 1.519 -0.159
Cl4 0.000 -1.519 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17521.74651.7465
H21.17522.54142.5414
Cl31.74652.54143.0374
Cl41.74652.54143.0374

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 119.591 H2 B1 Cl4 119.591
Cl3 B1 Cl4 120.817
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.300 0.575    
2 H -0.009 -0.135    
3 Cl -0.146 -0.220    
4 Cl -0.146 -0.220    


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 0.954 0.954
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.739 0.000 0.000
y 0.000 -34.015 0.000
z 0.000 0.000 -31.343
Traceless
 xyz
x 1.941 0.000 0.000
y 0.000 -2.974 0.000
z 0.000 0.000 1.033
Polar
3z2-r22.066
x2-y23.276
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.427 0.000 0.000
y 0.000 6.234 0.000
z 0.000 0.000 3.924


<r2> (average value of r2) Å2
<r2> 105.291
(<r2>)1/2 10.261