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

using model chemistry: CISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-473.346738
Energy at 298.15K 
HF Energy-472.973511
Nuclear repulsion energy50.234764
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 CISD/6-311+G(3df,2p)
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' 3951 3642 116.90      
2 A' 1226 1130 57.20      
3 A' 902 831 95.83      

Unscaled Zero Point Vibrational Energy (zpe) 3039.0 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2801.3 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 CISD/6-311+G(3df,2p)
ABC
22.58267 0.56330 0.54960

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.036 -0.596 0.000
O2 0.036 1.023 0.000
H3 -0.864 1.342 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.61902.1366
O21.61900.9547
H32.13660.9547

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