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

using model chemistry: B3LYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-399.415121
Energy at 298.15K-399.412934
Nuclear repulsion energy12.752100
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 B3LYP/aug-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 A1 1914 1857 0.26      
2 A1 848 823 0.15      
3 B2 1930 1873 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2346.0 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 2276.6 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 B3LYP/aug-cc-pVDZ
ABC
5.35077 4.36004 2.40243

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.104
H2 0.000 0.980 -0.834
H3 0.000 -0.980 -0.834

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35661.3566
H21.35661.9594
H31.35661.9594

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 92.466
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.053 0.000    
2 H -0.027 0.000    
3 H -0.027 0.000    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.028 1.028
CHELPG 0.000 0.000 0.000 0.000
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.579 0.000 0.000
y 0.000 3.573 0.000
z 0.000 0.000 3.527


<r2> (average value of r2) Å2
<r2> 12.432
(<r2>)1/2 3.526