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

using model chemistry: MP4/cc-pVTZ

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 MP4/cc-pVTZ
 hartrees
Energy at 0K-423.134898
Energy at 298.15K-423.135039
Nuclear repulsion energy31.492284
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 MP4/cc-pVTZ
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 2829 2742        
2 Σ 1159 1124        
3 Π 699 678        
3 Π 699 677        

Unscaled Zero Point Vibrational Energy (zpe) 2693.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2610.2 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 MP4/cc-pVTZ
B
0.62599

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.122
H2 0.000 0.000 -2.294
S3 0.000 0.000 0.494

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17271.6157
H21.17272.7884
S31.61572.7884

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