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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-422.830304
Energy at 298.15K 
HF Energy-422.830304
Nuclear repulsion energy31.944001
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/Def2TZVPP
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 2933 2659 41.95 65.06 0.21 0.35
2 Σ 1242 1125 115.49 54.00 0.11 0.20
3 Π 805 729 1.53 1.70 0.75 0.86
3 Π 805 729 1.53 1.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2892.0 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 2621.3 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/Def2TZVPP
B
0.64408

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.104
H2 0.000 0.000 -2.270
S3 0.000 0.000 0.487

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16581.5913
H21.16582.7571
S31.59132.7571

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 HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.077      
2 H 0.042      
3 S -0.119      


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 -1.962 1.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.045 0.000 0.000
y 0.000 -20.045 0.000
z 0.000 0.000 -15.933
Traceless
 xyz
x -2.056 0.000 0.000
y 0.000 -2.056 0.000
z 0.000 0.000 4.112
Polar
3z2-r28.223
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 3.539 0.000 0.000
y 0.000 3.539 0.000
z 0.000 0.000 6.267


<r2> (average value of r2) Å2
<r2> 26.709
(<r2>)1/2 5.168