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

using model chemistry: MP2=FULL/6-31+G**

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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-497.190048
Energy at 298.15K-497.189777
HF Energy-496.893713
Nuclear repulsion energy46.426742
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 MP2=FULL/6-31+G**
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 820 770 95.93      

Unscaled Zero Point Vibrational Energy (zpe) 410.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 385.1 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 MP2=FULL/6-31+G**
B
0.52509

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.602
F2 0.000 0.000 -1.070

Atom - Atom Distances (Å)
  S1 F2
S11.6715
F21.6715

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