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

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-935.463324
Energy at 298.15K-935.464206
Nuclear repulsion energy108.872742
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 BLYP/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 2991 2767 2.93      
2 A1 755 699 36.24      
3 A1 295 273 3.88      
4 B1 776 718 37.44      
5 B2 1185 1097 193.42      
6 B2 971 898 95.15      

Unscaled Zero Point Vibrational Energy (zpe) 3486.7 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3225.9 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 BLYP/STO-3G
ABC
1.52647 0.09986 0.09373

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.716
H2 0.000 0.000 1.895
Cl3 0.000 1.554 -0.161
Cl4 0.000 -1.554 -0.161

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.17981.78381.7838
H21.17982.57732.5773
Cl31.78382.57733.1072
Cl41.78382.57733.1072

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 119.431 H2 B1 Cl4 119.431
Cl3 B1 Cl4 121.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.243      
2 H -0.000      
3 Cl -0.121      
4 Cl -0.121      


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 0.754 0.754
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.039 0.000 0.000
y 0.000 -32.330 0.000
z 0.000 0.000 -29.257
Traceless
 xyz
x 2.754 0.000 0.000
y 0.000 -3.682 0.000
z 0.000 0.000 0.928
Polar
3z2-r21.856
x2-y24.291
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.724 0.000 0.000
y 0.000 4.239 0.000
z 0.000 0.000 1.597


<r2> (average value of r2) Å2
<r2> 107.760
(<r2>)1/2 10.381