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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-423.037049
Energy at 298.15K 
HF Energy-422.822262
Nuclear repulsion energy31.667555
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/TZVP
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 2891 2741 17.82 55.93 0.21 0.34
2 Σ 1213 1150 26.98 75.73 0.18 0.30
3 Π 718 681 0.22 1.58 0.75 0.86
3 Π 718 681 0.22 1.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2770.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2625.9 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 MP2/TZVP
B
0.63291

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.115
H2 0.000 0.000 -2.285
S3 0.000 0.000 0.491

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17001.6062
H21.17002.7762
S31.60622.7762

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