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

using model chemistry: QCISD(T)=FULL/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)=FULL/6-31G*
 hartrees
Energy at 0K-423.034580
Energy at 298.15K 
HF Energy-422.791810
Nuclear repulsion energy31.550040
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)=FULL/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 2854 2854        
2 Σ 1189 1189        
3 Π 670 670        
3 Π 670 670        

Unscaled Zero Point Vibrational Energy (zpe) 2690.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2690.8 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)=FULL/6-31G*
B
0.62840

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.118
H2 0.000 0.000 -2.298
S3 0.000 0.000 0.493

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17981.6111
H21.17982.7909
S31.61112.7909

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