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

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-423.011037
Energy at 298.15K 
HF Energy-422.793244
Nuclear repulsion energy31.807161
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 MP3/6-31+G**
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 2931 2727 24.79      
2 Σ 1246 1160 50.45      
3 Π 697 648 1.87      
3 Π 697 648 1.87      

Unscaled Zero Point Vibrational Energy (zpe) 2785.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2591.6 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 MP3/6-31+G**
B
0.63852

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

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 -2.276
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16651.5989
H21.16652.7654
S31.59892.7654

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