return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HBS (hydrogen boron sulfide)

using model chemistry: G3

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 G3
 hartrees
Energy at 0K-423.489825
Energy at 298.15K-423.486267
HF Energy-422.792079
Nuclear repulsion energy31.840482
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 HF/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 2988 2815 50.00 61.54 0.27 0.42
2 Σ 1247 1175 120.17 39.24 0.23 0.38
3 Π 777 732 7.99 1.27 0.75 0.86
3 Π 777 732 7.99 1.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2894.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2726.8 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=FULL/6-31G*
B
0.63432

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.113
H2 0.000 0.000 -2.289
S3 0.000 0.000 0.491

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17601.6033
H21.17602.7793
S31.60332.7793

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