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

using model chemistry: MP2/CEP-31G*

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 MP2/CEP-31G*
 hartrees
Energy at 0K-13.410898
Energy at 298.15K 
HF Energy-13.221034
Nuclear repulsion energy8.306040
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 MP2/CEP-31G*
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 2861 2716 25.39 45.92 0.24 0.39
2 Σ 1194 1134 32.72 78.74 0.29 0.45
3 Π 731 694 0.92 5.85 0.75 0.86
3 Π 731 694 0.92 5.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2758.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2618.6 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 MP2/CEP-31G*
B
0.61331

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.134
H2 0.000 0.000 -2.315
S3 0.000 0.000 0.499

Atom - Atom Distances (Å)
  B1 H2 S3
B11.18091.6329
H21.18092.8138
S31.63292.8138

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