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

using model chemistry: MP4/6-31G*

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 MP4/6-31G*
 hartrees
Energy at 0K-423.019111
Energy at 298.15K 
HF Energy-422.791668
Nuclear repulsion energy31.469030
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 MP4/6-31G*
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 2859 2729        
2 Σ 1173 1120        
3 Π 664 634        
3 Π 664 634        

Unscaled Zero Point Vibrational Energy (zpe) 2679.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2558.4 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 MP4/6-31G*
B
0.62514

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.121
H2 0.000 0.000 -2.302
S3 0.000 0.000 0.494

Atom - Atom Distances (Å)
  B1 H2 S3
B11.18021.6157
H21.18022.7959
S31.61572.7959

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