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

using model chemistry: B2PLYP/3-21G*

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 B2PLYP/3-21G*
 hartrees
Energy at 0K-421.460554
Energy at 298.15K 
HF Energy-421.398234
Nuclear repulsion energy31.601491
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 B2PLYP/3-21G*
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 2903 2903 16.93 50.14 0.18 0.31
2 Σ 1193 1193 34.37 44.49 0.25 0.40
3 Π 696 696 0.38 3.82 0.75 0.86
3 Π 696 696 0.38 3.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2743.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2743.4 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 B2PLYP/3-21G*
B
0.63024

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.118
H2 0.000 0.000 -2.288
S3 0.000 0.000 0.492

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16991.6100
H21.16992.7800
S31.61002.7800

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 B2PLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.136      
2 H 0.051      
3 S -0.187      


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 -1.321 1.321
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.786 0.000 0.000
y 0.000 -19.786 0.000
z 0.000 0.000 -17.292
Traceless
 xyz
x -1.247 0.000 0.000
y 0.000 -1.247 0.000
z 0.000 0.000 2.494
Polar
3z2-r24.988
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 2.057 0.000 0.000
y 0.000 2.057 0.000
z 0.000 0.000 6.144


<r2> (average value of r2) Å2
<r2> 27.191
(<r2>)1/2 5.215