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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-473.758588
Energy at 298.15K 
HF Energy-473.654596
Nuclear repulsion energy48.788672
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/cc-pVDZ
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' 3738 3583 99.51 81.11 0.27 0.43
2 A' 1161 1113 43.60 6.28 0.60 0.75
3 A' 832 797 43.47 19.74 0.30 0.46

Unscaled Zero Point Vibrational Energy (zpe) 2865.4 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2746.5 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 B2PLYP=FULL/cc-pVDZ
ABC
20.90988 0.53078 0.51764

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.613 0.000
O2 0.037 1.059 0.000
H3 -0.896 1.333 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.67202.1581
O21.67200.9723
H32.15810.9723

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