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

using model chemistry: PBE1PBE/6-31G*

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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-423.453202
Energy at 298.15K 
HF Energy-423.453202
Nuclear repulsion energy31.651808
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 PBE1PBE/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 Σ 2863 2721 26.78 62.02 0.25 0.41
2 Σ 1206 1146 57.32 44.13 0.24 0.39
3 Π 715 679 2.19 1.32 0.75 0.86
3 Π 715 679 2.19 1.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2749.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2612.7 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 PBE1PBE/6-31G*
B
0.63237

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.114
H2 0.000 0.000 -2.293
S3 0.000 0.000 0.491

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17931.6055
H21.17932.7848
S31.60552.7848

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 PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.117      
2 H 0.061      
3 S -0.179      


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 -1.615 1.615
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.410 0.000 0.000
y 0.000 -19.410 0.000
z 0.000 0.000 -16.312
Traceless
 xyz
x -1.549 0.000 0.000
y 0.000 -1.549 0.000
z 0.000 0.000 3.098
Polar
3z2-r26.197
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 2.317 0.000 0.000
y 0.000 2.317 0.000
z 0.000 0.000 6.255


<r2> (average value of r2) Å2
<r2> 26.808
(<r2>)1/2 5.178