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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-423.143815
Energy at 298.15K-423.140289
HF Energy-422.792919
Nuclear repulsion energy31.765675
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 CBS-Q
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 2950 2950 47.37      
2 Σ 1246 1246 123.04      
3 Π 798 798 6.27      
3 Π 798 798 6.27      

Unscaled Zero Point Vibrational Energy (zpe) 2896.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2896.4 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 CBS-Q
B
0.62845

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.110
H2 0.000 0.000 -2.284
S3 0.000 0.000 0.490

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17431.5999
H21.17432.7742
S31.59992.7742

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