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All results from a given calculation for HBS (hydrogen boron sulfide)

using model chemistry: LSDA/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-422.443342
Energy at 298.15K-422.443461
Nuclear repulsion energy31.730157
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2755 2710 13.59      
2 Σ 1186 1167 45.23      
3 Π 676 665 0.14      
3 Π 676 665 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 2646.5 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 2603.4 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/6-311G*
B
0.63558

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.110
H2 0.000 0.000 -2.294
S3 0.000 0.000 0.490

Atom - Atom Distances (Å)
  B1 H2 S3
B11.18411.6003
H21.18412.7843
S31.60032.7843

picture of hydrogen boron sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.035      
2 H 0.147      
3 S -0.112      


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 -1.263 1.263
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.972 0.000 0.000
y 0.000 -19.972 0.000
z 0.000 0.000 -16.794
Traceless
 xyz
x -1.589 0.000 0.000
y 0.000 -1.589 0.000
z 0.000 0.000 3.178
Polar
3z2-r26.356
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.636 0.000 0.000
y 0.000 2.636 0.000
z 0.000 0.000 6.778


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