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

using model chemistry: QCISD/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-423.126782
Energy at 298.15K 
HF Energy-422.837231
Nuclear repulsion energy31.686452
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/aug-cc-pCVTZ
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 2838 2838 24.38      
2 Σ 1187 1187 50.61      
3 Π 722 722 0.09      
3 Π 722 722 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 2734.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2734.7 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/aug-cc-pCVTZ
B
0.63369

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.114
H2 0.000 0.000 -2.286
S3 0.000 0.000 0.491

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17181.6048
H21.17182.7766
S31.60482.7766

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