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All results from a given calculation for H2S (Hydrogen sulfide)

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-398.376069
Energy at 298.15K-398.377166
HF Energy-398.376069
Nuclear repulsion energy12.780434
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/cc-pVTZ
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 2642 2613 0.16      
2 A1 1141 1129 0.03      
3 B2 2660 2631 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 3221.5 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 3186.3 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 LSDA/cc-pVTZ
ABC
9.95015 8.90203 4.69848

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.105
H2 0.000 0.969 -0.840
H3 0.000 -0.969 -0.840

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35391.3539
H21.35391.9385
H31.35391.9385

picture of Hydrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 S1 H3 91.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.236      
2 H 0.118      
3 H 0.118      


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 -1.178 1.178
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.594 0.000 0.000
y 0.000 -12.323 0.000
z 0.000 0.000 -13.469
Traceless
 xyz
x -3.698 0.000 0.000
y 0.000 2.709 0.000
z 0.000 0.000 0.989
Polar
3z2-r21.979
x2-y2-4.271
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.311 0.000 0.000
y 0.000 3.147 0.000
z 0.000 0.000 3.068


<r2> (average value of r2) Å2
<r2> 12.292
(<r2>)1/2 3.506