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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-423.686236
Energy at 298.15K 
HF Energy-423.686236
Nuclear repulsion energy31.687592
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 B3LYP/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 2825 2730 26.91 63.68 0.22 0.36
2 Σ 1185 1145 58.65 51.65 0.27 0.42
3 Π 720 695 0.06 1.31 0.75 0.86
3 Π 720 695 0.06 1.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2724.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2633.0 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 B3LYP/6-311G*
B
0.63374

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.114
H2 0.000 0.000 -2.286
S3 0.000 0.000 0.491

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17191.6048
H21.17192.7767
S31.60482.7767

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 B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.017      
2 H 0.120      
3 S -0.137      


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 -1.481 1.481
CHELPG        
AIM        
ESP 0.000 0.000 -1.599 1.599


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.013 0.000 0.000
y 0.000 -20.013 0.000
z 0.000 0.000 -16.852
Traceless
 xyz
x -1.580 0.000 0.000
y 0.000 -1.580 0.000
z 0.000 0.000 3.161
Polar
3z2-r26.321
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 2.598 0.000 0.000
y 0.000 2.598 0.000
z 0.000 0.000 6.714


<r2> (average value of r2) Å2
<r2> 27.125
(<r2>)1/2 5.208