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

using model chemistry: PBE1PBE/STO-3G

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 PBE1PBE/STO-3G
 hartrees
Energy at 0K-418.759791
Energy at 298.15K 
HF Energy-418.759791
Nuclear repulsion energy32.549395
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 PBE1PBE/STO-3G
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 3202 2824 5.35 27.78 0.29 0.45
2 Σ 1407 1241 31.20 17.35 0.23 0.38
3 Π 784 692 7.45 0.32 0.75 0.86
3 Π 784 692 7.45 0.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3088.3 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 2724.2 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 PBE1PBE/STO-3G
B
0.66885

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.082
H2 0.000 0.000 -2.239
S3 0.000 0.000 0.478

Atom - Atom Distances (Å)
  B1 H2 S3
B11.15701.5595
H21.15702.7165
S31.55952.7165

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 PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.066      
2 H -0.012      
3 S 0.078      


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 -0.261 0.261
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.165 0.000 0.000
y 0.000 -16.165 0.000
z 0.000 0.000 -16.673
Traceless
 xyz
x 0.254 0.000 0.000
y 0.000 0.254 0.000
z 0.000 0.000 -0.508
Polar
3z2-r2-1.016
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 0.720 0.000 0.000
y 0.000 0.720 0.000
z 0.000 0.000 3.203


<r2> (average value of r2) Å2
<r2> 24.717
(<r2>)1/2 4.972