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

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.009500
Nuclear repulsion energy9.046986
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 AM1
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 2838 2706 17.38      
2 Σ 1339 1277 237.65      
3 Π 783 746 8.17      
3 Π 783 746 8.17      

Unscaled Zero Point Vibrational Energy (zpe) 2871.7 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2738.2 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 AM1
B
0.73785

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.773
H2 0.000 0.000 -1.913
S3 0.000 0.000 0.705

Atom - Atom Distances (Å)
  B1 H2 S3
B11.13971.4787
H21.13972.6184
S31.47872.6184

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