return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B1B95/6-31G

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 B1B95/6-31G
 hartrees
Energy at 0K-423.634804
Energy at 298.15K 
HF Energy-423.634804
Nuclear repulsion energy31.236450
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 B1B95/6-31G
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 2883 2750 19.09 67.87 0.24 0.39
2 Σ 1154 1100 45.07 43.23 0.25 0.40
3 Π 659 628 0.81 2.13 0.75 0.86
3 Π 659 628 0.81 2.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2677.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2553.1 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 B1B95/6-31G
B
0.61560

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.133
H2 0.000 0.000 -2.304
S3 0.000 0.000 0.498

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17101.6310
H21.17102.8021
S31.63102.8021

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 B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.027      
2 H 0.059      
3 S -0.085      


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 -1.862 1.862
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.473 0.000 0.000
y 0.000 -19.473 0.000
z 0.000 0.000 -17.056
Traceless
 xyz
x -1.208 0.000 0.000
y 0.000 -1.208 0.000
z 0.000 0.000 2.417
Polar
3z2-r24.834
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 2.029 0.000 0.000
y 0.000 2.029 0.000
z 0.000 0.000 6.353


<r2> (average value of r2) Å2
<r2> 27.355
(<r2>)1/2 5.230