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

using model chemistry: CCSD/aug-cc-pV(T+d)Z

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 CCSD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-423.124232
Energy at 298.15K 
HF Energy-422.837272
Nuclear repulsion energy31.729900
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 CCSD/aug-cc-pV(T+d)Z
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 2841 2841 25.19      
2 Σ 1201 1201 55.78      
3 Π 729 729 0.08      
3 Π 729 729 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 2750.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2750.4 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 CCSD/aug-cc-pV(T+d)Z
B
0.63545

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.112
H2 0.000 0.000 -2.284
S3 0.000 0.000 0.490

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17181.6024
H21.17182.7742
S31.60242.7742

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