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

using model chemistry: QCISD(T)/6-311+G(3df,2p)

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(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-423.127821
Energy at 298.15K 
HF Energy-422.830073
Nuclear repulsion energy31.587149
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(T)/6-311+G(3df,2p)
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 2821 2690        
2 Σ 1171 1116        
3 Π 707 675        
3 Π 707 675        

Unscaled Zero Point Vibrational Energy (zpe) 2703.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2578.0 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(T)/6-311+G(3df,2p)
B
0.62981

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.118
H2 0.000 0.000 -2.291
S3 0.000 0.000 0.492

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17301.6101
H21.17302.7831
S31.61012.7831

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