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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-423.224017
Energy at 298.15K 
HF Energy-422.840727
Nuclear repulsion energy31.881863
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=FULL/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 2861 2861 23.98      
2 Σ 1215 1215 57.14      
3 Π 725 725 0.14      
3 Π 725 725 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 2762.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2762.7 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=FULL/cc-pVQZ
B
0.64157

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.107
H2 0.000 0.000 -2.274
S3 0.000 0.000 0.488

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16751.5945
H21.16752.7620
S31.59452.7620

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