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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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 MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-423.210392
Energy at 298.15K 
HF Energy-422.840777
Nuclear repulsion energy31.818827
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 MP2=FULL/aug-cc-pVQZ
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 2888 2762 19.71 61.37 0.22 0.36
2 Σ 1202 1150 37.30 94.34 0.08 0.15
3 Π 728 696 0.04 1.07 0.75 0.86
3 Π 728 696 0.04 1.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2772.7 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 2651.8 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 MP2=FULL/aug-cc-pVQZ
B
0.63898

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.110
H2 0.000 0.000 -2.275
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16531.5984
H21.16532.7638
S31.59842.7638

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