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

using model chemistry: B3PW91/STO-3G

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 B3PW91/STO-3G
 hartrees
Energy at 0K-418.881864
Energy at 298.15K 
HF Energy-418.881864
Nuclear repulsion energy32.477649
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/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 Σ 3181 2815 4.82 28.33 0.29 0.45
2 Σ 1392 1232 28.70 17.41 0.23 0.38
3 Π 776 687 7.25 0.31 0.75 0.86
3 Π 776 687 7.25 0.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3062.1 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 2710.0 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/STO-3G
B
0.66589

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.084
H2 0.000 0.000 -2.242
S3 0.000 0.000 0.479

Atom - Atom Distances (Å)
  B1 H2 S3
B11.15821.5632
H21.15822.7214
S31.56322.7214

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 B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.064      
2 H -0.015      
3 S 0.079      


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 -0.232 0.232
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.166 0.000 0.000
y 0.000 -16.166 0.000
z 0.000 0.000 -16.704
Traceless
 xyz
x 0.269 0.000 0.000
y 0.000 0.269 0.000
z 0.000 0.000 -0.537
Polar
3z2-r2-1.075
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 0.727 0.000 0.000
y 0.000 0.727 0.000
z 0.000 0.000 3.217


<r2> (average value of r2) Å2
<r2> 24.786
(<r2>)1/2 4.979