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

using model chemistry: CID/3-21G*

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 CID/3-21G*
 hartrees
Energy at 0K-494.732327
Energy at 298.15K-494.732069
HF Energy-494.514889
Nuclear repulsion energy46.857813
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 CID/3-21G*
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 868 808 34.64      

Unscaled Zero Point Vibrational Energy (zpe) 434.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 403.8 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 CID/3-21G*
B
0.53489

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.585
F2 0.000 0.000 -1.041

Atom - Atom Distances (Å)
  S1 F2
S11.6262
F21.6262

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