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

using model chemistry: QCISD/daug-cc-pVDZ

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 QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-423.057020
Energy at 298.15K 
HF Energy-422.817117
Nuclear repulsion energy31.260752
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 QCISD/daug-cc-pVDZ
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 2817 2817 23.55      
2 Σ 1166 1166 41.37      
3 Π 701 701 0.02      
3 Π 701 701 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 2692.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2692.2 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 QCISD/daug-cc-pVDZ
B
0.61674

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.130
H2 0.000 0.000 -2.314
S3 0.000 0.000 0.498

Atom - Atom Distances (Å)
  B1 H2 S3
B11.18391.6274
H21.18392.8113
S31.62742.8113

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