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

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-423.697175
Energy at 298.15K 
HF Energy-423.697175
Nuclear repulsion energy31.802778
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 B1B95/6-311G**
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 2842 2729 24.16 66.25 0.22 0.36
2 Σ 1206 1158 61.91 52.10 0.26 0.41
3 Π 721 692 0.00 1.15 0.75 0.86
3 Π 721 692 0.00 1.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2745.1 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2635.6 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 B1B95/6-311G**
B
0.63838

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.109
H2 0.000 0.000 -2.279
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17011.5985
H21.17012.7686
S31.59852.7686

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 B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.090      
2 H 0.058      
3 S -0.148      


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 -1.482 1.482
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.775 0.000 0.000
y 0.000 -19.775 0.000
z 0.000 0.000 -16.600
Traceless
 xyz
x -1.587 0.000 0.000
y 0.000 -1.587 0.000
z 0.000 0.000 3.174
Polar
3z2-r26.349
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 2.580 0.000 0.000
y 0.000 2.580 0.000
z 0.000 0.000 6.637


<r2> (average value of r2) Å2
<r2> 26.868
(<r2>)1/2 5.183