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

using model chemistry: mPW1PW91/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 mPW1PW91/cc-pV(Q+d)Z
 hartrees
Energy at 0K-399.435551
Energy at 298.15K 
HF Energy-399.435551
Nuclear repulsion energy12.920132
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 mPW1PW91/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 2727 2727 0.01 148.88 0.10 0.18
2 A1 1210 1210 0.38 7.61 0.75 0.86
3 B2 2741 2741 0.06 74.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3339.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3339.5 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 mPW1PW91/cc-pV(Q+d)Z
ABC
10.32821 8.97139 4.80105

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/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 0.966 -0.825
H3 0.000 -0.966 -0.825

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33901.3390
H21.33901.9310
H31.33901.9310

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 92.283
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