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 D2S (Hydrogen sulfide-d2)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-398.840336
Energy at 298.15K-398.838160
HF Energy-398.689928
Nuclear repulsion energy12.818359
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 MP4/6-311G*
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 1879 1802        
2 A1 899 862        
3 B2 1899 1821        

Unscaled Zero Point Vibrational Energy (zpe) 2338.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2242.5 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 MP4/6-311G*
ABC
5.47449 4.35783 2.42638

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.980 -0.825
H3 0.000 -0.980 -0.825

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34951.3495
H21.34951.9599
H31.34951.9599

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 93.134
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability