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

using model chemistry: TPSSh/cc-pV(Q+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/cc-pV(Q+d)Z
 hartrees
Energy at 0K-399.433967
Energy at 298.15K 
HF Energy-399.433967
Nuclear repulsion energy12.902710
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 TPSSh/cc-pV(Q+d)Z
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 2700 2700 0.15 150.16 0.10 0.18
2 A1 1217 1217 0.62 7.74 0.75 0.86
3 B2 2713 2713 0.09 76.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3315.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3315.1 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 TPSSh/cc-pV(Q+d)Z
ABC
10.31113 8.93894 4.78807

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pV(Q+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.967 -0.825
H3 0.000 -0.967 -0.825

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34081.3408
H21.34081.9345
H31.34081.9345

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 92.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pV(Q+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.287      
2 H 0.144      
3 H 0.144      


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 -1.035 1.035
CHELPG        
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 2.964 0.000 0.000
y 0.000 3.327 0.000
z 0.000 0.000 3.263


<r2> (average value of r2) Å2
<r2> 12.184
(<r2>)1/2 3.491