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: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-933.051539
Energy at 298.15K-933.052461
Nuclear repulsion energy110.636471
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 LSDA/STO-3G
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 3050 2731 0.26      
2 A1 793 710 35.14      
3 A1 303 271 3.73      
4 B1 783 701 31.27      
5 B2 1207 1081 202.69      
6 B2 1014 908 66.63      

Unscaled Zero Point Vibrational Energy (zpe) 3574.9 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 3201.3 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 LSDA/STO-3G
ABC
1.56744 0.10327 0.09689

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

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 1.528 -0.159
Cl4 0.000 -1.528 -0.159

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17521.75461.7546
H21.17522.54712.5471
Cl31.75462.54713.0555
Cl41.75462.54713.0555

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 119.458 H2 B1 Cl4 119.458
Cl3 B1 Cl4 121.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.186      
2 H 0.030      
3 Cl -0.108      
4 Cl -0.108      


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 0.734 0.734
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.032 0.000 0.000
y 0.000 -32.062 0.000
z 0.000 0.000 -29.046
Traceless
 xyz
x 2.522 0.000 0.000
y 0.000 -3.523 0.000
z 0.000 0.000 1.001
Polar
3z2-r22.002
x2-y24.030
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.714 0.000 0.000
y 0.000 4.105 0.000
z 0.000 0.000 1.537


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000