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 HBS (hydrogen boron sulfide)

using model chemistry: wB97X-D/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 wB97X-D/STO-3G
 hartrees
Energy at 0K-418.916594
Energy at 298.15K 
HF Energy-418.916594
Nuclear repulsion energy32.574101
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 wB97X-D/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 3201 3201 4.63 27.57 0.29 0.45
2 Σ 1404 1404 35.16 17.82 0.23 0.38
3 Π 791 791 8.32 0.34 0.75 0.86
3 Π 791 791 8.32 0.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3093.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3093.4 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 wB97X-D/STO-3G
B
0.66987

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.081
H2 0.000 0.000 -2.238
S3 0.000 0.000 0.478

Atom - Atom Distances (Å)
  B1 H2 S3
B11.15741.5581
H21.15742.7155
S31.55812.7155

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 wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.058      
2 H -0.017      
3 S 0.075      


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 -0.300 0.300
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.161 0.000 0.000
y 0.000 -16.161 0.000
z 0.000 0.000 -16.726
Traceless
 xyz
x 0.283 0.000 0.000
y 0.000 0.283 0.000
z 0.000 0.000 -0.566
Polar
3z2-r2-1.131
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 0.719 0.000 0.000
y 0.000 0.719 0.000
z 0.000 0.000 3.224


<r2> (average value of r2) Å2
<r2> 24.707
(<r2>)1/2 4.971