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

using model chemistry: CISD/Def2TZVPP

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 CISD/Def2TZVPP
 hartrees
Energy at 0K-423.091058
Energy at 298.15K 
HF Energy-422.830272
Nuclear repulsion energy31.836506
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 CISD/Def2TZVPP
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 2884 2884 26.79      
2 Σ 1223 1223 65.17      
3 Π 754 754 0.33      
3 Π 754 754 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 2807.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2807.9 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 CISD/Def2TZVPP
B
0.63973

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

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 -2.276
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16801.5970
H21.16802.7650
S31.59702.7650

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