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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-423.026363
Energy at 298.15K 
HF Energy-422.819241
Nuclear repulsion energy31.819906
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 CID/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 2849 2647 25.39      
2 Σ 1235 1148 65.61      
3 Π 728 677 0.06      
3 Π 728 677 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 2770.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 2573.8 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 CID/6-311G*
B
0.63913

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.108
H2 0.000 0.000 -2.283
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17551.5966
H21.17552.7721
S31.59662.7721

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