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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-423.019397
Energy at 298.15K 
HF Energy-422.791747
Nuclear repulsion energy31.513202
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 QCISD(T)/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 2852 2736        
2 Σ 1185 1137        
3 Π 662 635        
3 Π 662 635        

Unscaled Zero Point Vibrational Energy (zpe) 2679.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2570.8 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 QCISD(T)/6-31G*
B
0.62692

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.120
H2 0.000 0.000 -2.300
S3 0.000 0.000 0.494

Atom - Atom Distances (Å)
  B1 H2 S3
B11.18031.6131
H21.18032.7934
S31.61312.7934

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