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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-422.873144
Energy at 298.15K 
HF Energy-422.749733
Nuclear repulsion energy30.983063
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/6-31G
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 2823 2709 23.12      
2 Σ 1144 1098 39.30      
3 Π 552 530 0.30      
3 Π 552 530 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 2536.0 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2433.3 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 CCD/6-31G
B
0.60567

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.142
H2 0.000 0.000 -2.324
S3 0.000 0.000 0.502

Atom - Atom Distances (Å)
  B1 H2 S3
B11.18181.6442
H21.18182.8260
S31.64422.8260

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