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

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-422.819267
Energy at 298.15K 
HF Energy-422.819267
Nuclear repulsion energy31.862327
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/6-311G*
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 2928 2648 50.52 60.18 0.23 0.37
2 Σ 1240 1121 129.24 47.44 0.26 0.41
3 Π 786 711 1.16 2.06 0.75 0.86
3 Π 786 711 1.16 2.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2870.2 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2595.8 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/6-311G*
B
0.64078

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.107
H2 0.000 0.000 -2.276
S3 0.000 0.000 0.488

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16851.5954
H21.16852.7640
S31.59542.7640

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 HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.052      
2 H 0.155      
3 S -0.208      


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 -2.109 2.109
CHELPG        
AIM        
ESP 0.000 0.000 -2.247 2.247


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.304 0.000 0.000
y 0.000 -20.304 0.000
z 0.000 0.000 -16.548
Traceless
 xyz
x -1.878 0.000 0.000
y 0.000 -1.878 0.000
z 0.000 0.000 3.756
Polar
3z2-r27.513
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 2.501 0.000 0.000
y 0.000 2.501 0.000
z 0.000 0.000 6.506


<r2> (average value of r2) Å2
<r2> 27.022
(<r2>)1/2 5.198