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

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-473.226172
Energy at 298.15K 
HF Energy-472.899228
Nuclear repulsion energy48.833367
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 QCISD(T)=FULL/6-31G*
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' 3669 3669        
2 A' 1239 1239        
3 A' 825 825        

Unscaled Zero Point Vibrational Energy (zpe) 2866.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2866.5 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 QCISD(T)=FULL/6-31G*
ABC
20.92708 0.53236 0.51916

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.612 0.000
O2 0.037 1.056 0.000
H3 -0.896 1.349 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.66802.1722
O21.66800.9784
H32.17220.9784

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