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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-473.883643
Energy at 298.15K 
HF Energy-473.699621
Nuclear repulsion energy49.661399
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 B2PLYP=FULL/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' 3783 3783 108.56 84.52 0.20 0.33
2 A' 1176 1176 48.07 7.33 0.44 0.61
3 A' 845 845 72.21 15.63 0.27 0.43

Unscaled Zero Point Vibrational Energy (zpe) 2902.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2902.2 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 B2PLYP=FULL/6-311+G(3df,2p)
ABC
21.87262 0.55062 0.53710

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.602 0.000
O2 0.037 1.036 0.000
H3 -0.877 1.346 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.63852.1517
O21.63850.9649
H32.15170.9649

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