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: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-945.801473
Energy at 298.15K-945.802466
Nuclear repulsion energy111.284048
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 B3PW91/6-31G**
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 2726 2612 82.18      
2 A1 742 711 35.06      
3 A1 297 284 1.12      
4 B1 785 752 15.26      
5 B2 1112 1066 227.09      
6 B2 912 874 211.92      

Unscaled Zero Point Vibrational Energy (zpe) 3286.0 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 3149.3 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 B3PW91/6-31G**
ABC
1.57405 0.10467 0.09815

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.700
H2 0.000 0.000 1.886
Cl3 0.000 1.517 -0.158
Cl4 0.000 -1.517 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18641.74351.7435
H21.18642.54642.5464
Cl31.74352.54643.0350
Cl41.74352.54643.0350

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 119.496 H2 B1 Cl4 119.496
Cl3 B1 Cl4 121.008
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.092      
2 H 0.034      
3 Cl -0.063      
4 Cl -0.063      


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 0.580 0.580
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.354 0.000 0.000
y 0.000 -32.254 0.000
z 0.000 0.000 -30.897
Traceless
 xyz
x 1.222 0.000 0.000
y 0.000 -1.629 0.000
z 0.000 0.000 0.407
Polar
3z2-r20.813
x2-y21.901
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 104.624
(<r2>)1/2 10.229