return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HBS (hydrogen boron sulfide)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.054832
HF Energy0.054832
Nuclear repulsion energy16.063081
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 PM3
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 2842 2768 34.57 106.44 0.27 0.42
2 Σ 833 811 363.64 73.52 0.32 0.49
3 Π 628 612 65.28 0.43 0.75 0.86
3 Π 628 612 65.28 0.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2465.6 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 2401.4 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 PM3
B
0.69296

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.057
H2 0.000 0.000 -2.229
S3 0.000 0.000 0.470

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17241.5265
H21.17242.6989
S31.52652.6989

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