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

using model chemistry: CID/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 CID/cc-pV(T+d)Z
 hartrees
Energy at 0K-473.354226
Energy at 298.15K 
HF Energy-472.981468
Nuclear repulsion energy50.304502
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 CID/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' 3952 3952 116.00      
2 A' 1241 1241 54.77      
3 A' 914 914 91.17      

Unscaled Zero Point Vibrational Energy (zpe) 3053.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3053.2 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 CID/cc-pV(T+d)Z
ABC
22.37657 0.56521 0.55129

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.036 -0.594 0.000
O2 0.036 1.023 0.000
H3 -0.867 1.330 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.61712.1263
O21.61710.9546
H32.12630.9546

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