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

using model chemistry: HSEh1PBE/TZVP

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 HSEh1PBE/TZVP
 hartrees
Energy at 0K-423.504125
Energy at 298.15K 
HF Energy-423.504125
Nuclear repulsion energy31.707758
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 HSEh1PBE/TZVP
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 2834 2721 20.94 64.91 0.20 0.33
2 Σ 1202 1155 55.76 54.99 0.16 0.28
3 Π 721 693 0.45 1.33 0.75 0.86
3 Π 721 693 0.45 1.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2739.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2630.5 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 HSEh1PBE/TZVP
B
0.63459

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.113
H2 0.000 0.000 -2.287
S3 0.000 0.000 0.491

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17471.6031
H21.17472.7778
S31.60312.7778

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 HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.091      
2 H 0.031      
3 S -0.121      


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 -1.521 1.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.673 0.000 0.000
y 0.000 -19.673 0.000
z 0.000 0.000 -16.443
Traceless
 xyz
x -1.615 0.000 0.000
y 0.000 -1.615 0.000
z 0.000 0.000 3.230
Polar
3z2-r26.460
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 2.882 0.000 0.000
y 0.000 2.882 0.000
z 0.000 0.000 6.520


<r2> (average value of r2) Å2
<r2> 26.886
(<r2>)1/2 5.185