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: B3PW91/6-31G

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 B3PW91/6-31G
 hartrees
Energy at 0K-423.557104
Energy at 298.15K 
HF Energy-423.557104
Nuclear repulsion energy31.133263
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 B3PW91/6-31G
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 2872 2751 18.68      
2 Σ 1142 1094 43.19      
3 Π 659 631 0.64      
3 Π 659 631 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 2666.0 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 2553.2 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 B3PW91/6-31G
B
0.61151

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.137
H2 0.000 0.000 -2.310
S3 0.000 0.000 0.500

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17321.6368
H21.17322.8099
S31.63682.8099

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 B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.029      
2 H 0.054      
3 S -0.083      


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 -1.863 1.863
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.523 0.000 0.000
y 0.000 -19.523 0.000
z 0.000 0.000 -17.018
Traceless
 xyz
x -1.252 0.000 0.000
y 0.000 -1.252 0.000
z 0.000 0.000 2.505
Polar
3z2-r25.009
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 6.407


<r2> (average value of r2) Å2
<r2> 27.469
(<r2>)1/2 5.241