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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-423.138467
Energy at 298.15K 
HF Energy-422.835433
Nuclear repulsion energy31.565364
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 CCSD(T)/aug-cc-pVTZ
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 2825 2740        
2 Σ 1175 1140        
3 Π 709 688        
3 Π 709 688        

Unscaled Zero Point Vibrational Energy (zpe) 2708.9 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 2627.3 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 CCSD(T)/aug-cc-pVTZ
B
0.62871

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.119
H2 0.000 0.000 -2.292
S3 0.000 0.000 0.493

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17351.6116
H21.17352.7851
S31.61162.7851

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