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All results from a given calculation for FSN (Thiazyl fluoride)

using model chemistry: CCD/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/cc-pCVDZ
 hartrees
Energy at 0K-551.821854
Energy at 298.15K-551.822561
HF Energy-551.322866
Nuclear repulsion energy98.074098
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 CCD/cc-pCVDZ
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' 1493 1493 30.76      
2 A' 678 678 213.99      
3 A' 373 373 18.33      

Unscaled Zero Point Vibrational Energy (zpe) 1271.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1271.7 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 CCD/cc-pCVDZ
ABC
1.60551 0.27822 0.23713

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.440 0.000
N2 1.410 0.103 0.000
F3 -1.096 -0.862 0.000

Atom - Atom Distances (Å)
  S1 N2 F3
S11.44941.7021
N21.44942.6856
F31.70212.6856

picture of Thiazyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 F3 116.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability