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

using model chemistry: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-399.366968
Energy at 298.15K-399.364780
Nuclear repulsion energy12.757553
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 BLYP/6-31G(2df,p)
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 1870 1860 0.61      
2 A1 848 844 0.48      
3 B2 1885 1875 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 2302.0 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2289.3 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 BLYP/6-31G(2df,p)
ABC
5.30425 4.40110 2.40533

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.105
H2 0.000 0.975 -0.838
H3 0.000 -0.975 -0.838

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35621.3562
H21.35621.9503
H31.35621.9503

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 91.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.347      
2 H 0.173      
3 H 0.173      


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 -1.180 1.180
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.473 0.000 0.000
y 0.000 -12.203 0.000
z 0.000 0.000 -13.337
Traceless
 xyz
x -3.703 0.000 0.000
y 0.000 2.702 0.000
z 0.000 0.000 1.000
Polar
3z2-r22.001
x2-y2-4.270
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.319 0.000 0.000
y 0.000 2.851 0.000
z 0.000 0.000 2.689


<r2> (average value of r2) Å2
<r2> 12.228
(<r2>)1/2 3.497