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

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-421.482839
Energy at 298.15K 
HF Energy-421.482839
Nuclear repulsion energy31.339021
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 B3PW91/3-21G
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 2889 2777 14.34      
2 Σ 1159 1114 37.79      
3 Π 724 696 0.01      
3 Π 724 696 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2748.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 2641.6 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 B3PW91/3-21G
B
0.61971

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.129
H2 0.000 0.000 -2.300
S3 0.000 0.000 0.496

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17151.6249
H21.17152.7964
S31.62492.7964

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.039      
2 H 0.048      
3 S -0.009      


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 -1.727 1.727
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.898 0.000 0.000
y 0.000 -19.898 0.000
z 0.000 0.000 -17.467
Traceless
 xyz
x -1.215 0.000 0.000
y 0.000 -1.215 0.000
z 0.000 0.000 2.431
Polar
3z2-r24.861
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 1.888 0.000 0.000
y 0.000 1.888 0.000
z 0.000 0.000 6.224


<r2> (average value of r2) Å2
<r2> 27.523
(<r2>)1/2 5.246