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

using model chemistry: ROMP2/aug-cc-pV(T+d)Z

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 ROMP2/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-497.379598
Energy at 298.15K-497.379357
HF Energy-496.966473
Nuclear repulsion energy47.521051
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 ROMP2/aug-cc-pV(T+d)Z
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 844 844        

Unscaled Zero Point Vibrational Energy (zpe) 421.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 421.8 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 ROMP2/aug-cc-pV(T+d)Z
B
0.55004

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.577
F2 0.000 0.000 -1.026

Atom - Atom Distances (Å)
  S1 F2
S11.6037
F21.6037

picture of Monosulfur monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.473      
2 F -0.473      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 25.864
(<r2>)1/2 5.086