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

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
 hartrees
Energy at 0K-422.995311
Energy at 298.15K 
HF Energy-422.793177
Nuclear repulsion energy31.682340
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 MP2/6-31G**
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 2923 2737 21.09 49.30 0.26 0.41
2 Σ 1221 1144 28.26 62.24 0.25 0.41
3 Π 692 649 1.86 1.70 0.75 0.86
3 Π 692 649 1.86 1.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2764.4 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2588.9 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 MP2/6-31G**
B
0.63349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.115
H2 0.000 0.000 -2.283
S3 0.000 0.000 0.491

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16821.6057
H21.16822.7739
S31.60572.7739

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