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

using model chemistry: HF/SDD

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 HF/SDD
 hartrees
Energy at 0K-422.750199
Energy at 298.15K 
HF Energy-422.750199
Nuclear repulsion energy31.401155
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 HF/SDD
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 3007 2708 33.37 57.76 0.18 0.30
2 Σ 1182 1065 101.50 44.03 0.24 0.38
3 Π 815 733 0.03 3.95 0.75 0.86
3 Π 815 733 0.03 3.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2909.4 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 2619.6 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 HF/SDD
B
0.62202

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.128
H2 0.000 0.000 -2.287
S3 0.000 0.000 0.495

Atom - Atom Distances (Å)
  B1 H2 S3
B11.15931.6235
H21.15932.7828
S31.62352.7828

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 HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.128      
2 H 0.136      
3 S -0.008      


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 -2.573 2.573
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.088 0.000 0.000
y 0.000 -20.088 0.000
z 0.000 0.000 -17.165
Traceless
 xyz
x -1.462 0.000 0.000
y 0.000 -1.462 0.000
z 0.000 0.000 2.923
Polar
3z2-r25.847
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 1.900 0.000 0.000
y 0.000 1.900 0.000
z 0.000 0.000 5.942


<r2> (average value of r2) Å2
<r2> 27.460
(<r2>)1/2 5.240