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

using model chemistry: B1B95/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-423.707163
Energy at 298.15K 
HF Energy-423.707163
Nuclear repulsion energy31.841535
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/cc-pVTZ
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 2841 2719 25.47 70.16 0.17 0.29
2 Σ 1206 1154 55.55 55.67 0.15 0.26
3 Π 727 696 0.18 1.02 0.75 0.86
3 Π 727 696 0.18 1.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2749.9 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 2631.9 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/cc-pVTZ
B
0.63995

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.108
H2 0.000 0.000 -2.278
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16981.5964
H21.16982.7662
S31.59642.7662

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.015      
2 H 0.038      
3 S -0.052      


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 -1.410 1.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.566 0.000 0.000
y 0.000 -19.566 0.000
z 0.000 0.000 -16.202
Traceless
 xyz
x -1.682 0.000 0.000
y 0.000 -1.682 0.000
z 0.000 0.000 3.364
Polar
3z2-r26.728
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 3.444 0.000 0.000
y 0.000 3.444 0.000
z 0.000 0.000 6.424


<r2> (average value of r2) Å2
<r2> 26.663
(<r2>)1/2 5.164