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

using model chemistry: MP3/aug-cc-pCVTZ

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 MP3/aug-cc-pCVTZ
 hartrees
Energy at 0K-423.125177
Energy at 298.15K 
HF Energy-422.837354
Nuclear repulsion energy31.801631
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 MP3/aug-cc-pCVTZ
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 2864 2864 24.45      
2 Σ 1219 1219 59.79      
3 Π 735 735 0.05      
3 Π 735 735 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 2776.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2776.5 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 MP3/aug-cc-pCVTZ
B
0.63833

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.109
H2 0.000 0.000 -2.279
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16981.5986
H21.16982.7684
S31.59862.7684

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