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All results from a given calculation for D2S (Hydrogen sulfide-d2)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-396.943587
Energy at 298.15K-396.941420
HF Energy-396.819505
Nuclear repulsion energy12.938974
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 MP2/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2007 1910 1.09      
2 A1 931 885 2.33      
3 B2 2026 1927 2.02      

Unscaled Zero Point Vibrational Energy (zpe) 2481.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2360.9 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 MP2/3-21G*
ABC
5.60124 4.42437 2.47186

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.102
H2 0.000 0.973 -0.815
H3 0.000 -0.973 -0.815

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33681.3368
H21.33681.9451
H31.33681.9451

picture of Hydrogen sulfide-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 S1 H3 93.355
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability