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All results from a given calculation for SF (Monosulfur monofluoride)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-497.395676
Energy at 298.15K-497.395410
HF Energy-496.966349
Nuclear repulsion energy47.230182
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)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 832 789        

Unscaled Zero Point Vibrational Energy (zpe) 416.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 394.7 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)/cc-pVTZ
B
0.54353

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.581
F2 0.000 0.000 -1.032

Atom - Atom Distances (Å)
  S1 F2
S11.6133
F21.6133

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