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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-473.812551
Energy at 298.15K 
HF Energy-473.669689
Nuclear repulsion energy49.216070
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/6-311G*
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' 3754 3754 81.19 84.32 0.30 0.46
2 A' 1227 1227 53.97 7.62 0.68 0.81
3 A' 825 825 50.03 20.86 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2903.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2903.1 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/6-311G*
ABC
22.18436 0.53950 0.52669

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.036 -0.609 0.000
O2 0.036 1.046 0.000
H3 -0.872 1.373 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.65422.1801
O21.65420.9654
H32.18010.9654

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