return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-423.121802
Energy at 298.15K 
HF Energy-422.837326
Nuclear repulsion energy31.786247
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 CCD/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 2845 2845 26.55      
2 Σ 1214 1214 59.86      
3 Π 736 736 0.07      
3 Π 736 736 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 2766.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2766.1 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 CCD/aug-cc-pV(T+d)Z
B
0.63773

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 -1.110
H2 0.000 0.000 -2.281
S3 0.000 0.000 0.489

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17171.5992
H21.17172.7709
S31.59922.7709

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