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All results from a given calculation for SOH (Sulfur Hydroxide)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-473.228746
Energy at 298.15K 
HF Energy-472.928165
Nuclear repulsion energy48.893047
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 MP2/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3782 3602 109.08 76.16 0.26 0.42
2 A' 1173 1117 42.33 5.59 0.61 0.76
3 A' 851 811 63.78 8.11 0.28 0.44

Unscaled Zero Point Vibrational Energy (zpe) 2902.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2765.0 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 MP2/cc-pVDZ
ABC
20.75519 0.53344 0.52007

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.611 0.000
O2 0.037 1.057 0.000
H3 -0.899 1.321 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.66862.1467
O21.66860.9723
H32.14670.9723

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability