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

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-393.873744
Energy at 298.15K-393.871575
Nuclear repulsion energy12.718420
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 LSDA/STO-3G
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 2119 1898 12.96      
2 A1 1025 918 4.76      
3 B2 2157 1931 5.98      

Unscaled Zero Point Vibrational Energy (zpe) 2650.5 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 2373.5 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 LSDA/STO-3G
ABC
5.13389 4.48198 2.39292

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.106
H2 0.000 0.966 -0.852
H3 0.000 -0.966 -0.852

Atom - Atom Distances (Å)
  S1 H2 H3
S11.36071.3607
H21.36071.9326
H31.36071.9326

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 90.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.017      
2 H 0.008      
3 H 0.008      


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 -1.176 1.176
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.252 0.000 0.000
y 0.000 -11.157 0.000
z 0.000 0.000 -11.758
Traceless
 xyz
x -1.794 0.000 0.000
y 0.000 1.348 0.000
z 0.000 0.000 0.446
Polar
3z2-r20.892
x2-y2-2.095
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.085 0.000 0.000
y 0.000 1.386 0.000
z 0.000 0.000 1.093


<r2> (average value of r2) Å2
<r2> 11.029
(<r2>)1/2 3.321