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

using model chemistry: CISD/3-21G*

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 CISD/3-21G*
 hartrees
Energy at 0K-420.985530
Energy at 298.15K 
HF Energy-420.801374
Nuclear repulsion energy31.638109
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 CISD/3-21G*
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 2877 2688 23.03      
2 Σ 1219 1139 46.93      
3 Π 645 602 0.65      
3 Π 645 602 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 2692.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2515.7 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 CISD/3-21G*
B
0.63179

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

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 -2.291
S3 0.000 0.000 0.492

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17601.6069
H21.17602.7829
S31.60692.7829

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