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: MP2/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 MP2/daug-cc-pVDZ
 hartrees
Energy at 0K-423.035255
Energy at 298.15K 
HF Energy-422.817214
Nuclear repulsion energy31.303108
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 MP2/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 2845 2845 20.61 66.62 0.23 0.37
2 Σ 1185 1185 31.70 101.72 0.08 0.16
3 Π 710 710 0.00 1.18 0.75 0.86
3 Π 710 710 0.00 1.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2724.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2724.6 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 MP2/daug-cc-pVDZ
B
0.61841

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.128
H2 0.000 0.000 -2.310
S3 0.000 0.000 0.497

Atom - Atom Distances (Å)
  B1 H2 S3
B11.18201.6252
H21.18202.8072
S31.62522.8072

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