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

using model chemistry: B1B95/STO-3G

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/STO-3G
 hartrees
Energy at 0K-418.967378
Energy at 298.15K 
HF Energy-418.967378
Nuclear repulsion energy32.567406
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/STO-3G
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 3192 2819 4.57 28.84 0.29 0.45
2 Σ 1405 1241 30.90 17.48 0.23 0.38
3 Π 781 689 7.95 0.26 0.75 0.86
3 Π 781 689 7.95 0.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3079.2 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 2719.0 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/STO-3G
B
0.66959

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.081
H2 0.000 0.000 -2.237
S3 0.000 0.000 0.478

Atom - Atom Distances (Å)
  B1 H2 S3
B11.15641.5586
H21.15642.7151
S31.55862.7151

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.057      
2 H -0.018      
3 S 0.075      


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 -0.253 0.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.163 0.000 0.000
y 0.000 -16.163 0.000
z 0.000 0.000 -16.735
Traceless
 xyz
x 0.286 0.000 0.000
y 0.000 0.286 0.000
z 0.000 0.000 -0.572
Polar
3z2-r2-1.143
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 0.719 0.000 0.000
y 0.000 0.719 0.000
z 0.000 0.000 3.213


<r2> (average value of r2) Å2
<r2> 24.713
(<r2>)1/2 4.971