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

using model chemistry: MP2=FULL/cc-pV(T+d)Z

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=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-473.484171
Energy at 298.15K 
HF Energy-472.980628
Nuclear repulsion energy49.933870
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=FULL/cc-pV(T+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 A' 3808 3611 119.88      
2 A' 1188 1126 42.75      
3 A' 881 835 79.92      

Unscaled Zero Point Vibrational Energy (zpe) 2938.5 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 2786.0 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=FULL/cc-pV(T+d)Z
ABC
21.46553 0.55768 0.54356

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.598 0.000
O2 0.037 1.032 0.000
H3 -0.885 1.316 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.62982.1247
O21.62980.9645
H32.12470.9645

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