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All results from a given calculation for SFCl (Sulfur chloride fluoride)

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-956.970561
Energy at 298.15K-956.971052
HF Energy-956.437287
Nuclear repulsion energy144.648885
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 CCSD=FULL/aug-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' 796 796 96.66      
2 A' 532 532 40.63      
3 A' 262 262 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 795.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 795.0 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 CCSD=FULL/aug-cc-pVDZ
ABC
0.67839 0.15087 0.12342

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.847 0.000
F2 1.601 0.422 0.000
Cl3 -0.848 -1.021 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.65702.0511
F21.65702.8422
Cl32.05112.8422

picture of Sulfur chloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 Cl3 99.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability