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

using model chemistry: CCD/6-311G**

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 CCD/6-311G**
 hartrees
Energy at 0K-423.049954
Energy at 298.15K 
HF Energy-422.821217
Nuclear repulsion energy31.787174
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 CCD/6-311G**
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 2724 23.73      
2 Σ 1230 1175 51.62      
3 Π 718 685 0.13      
3 Π 718 685 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 2758.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2634.8 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 CCD/6-311G**
B
0.63778

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

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 -2.282
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17281.5989
H21.17282.7717
S31.59892.7717

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