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All results from a given calculation for SF3 (Sulfur trifluoride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/cc-pV(T+d)Z
 hartrees
Energy at 0K-696.693991
Energy at 298.15K-696.695428
HF Energy-695.880806
Nuclear repulsion energy195.559291
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/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 A' 944 944 127.23      
2 A' 639 639 15.98      
3 A' 416 416 17.59      
4 A' 196 196 6.92      
5 A" 783 783 616.70      
6 A" 524 524 2.48      

Unscaled Zero Point Vibrational Energy (zpe) 1750.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1750.7 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 CID/cc-pV(T+d)Z
ABC
0.47260 0.17071 0.12806

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.314 -0.195 0.000
F2 1.186 0.166 0.000
F3 -0.314 0.091 1.601
F4 -0.314 0.091 -1.601

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.54291.62611.6261
F21.54292.19492.1949
F31.62612.19493.2014
F41.62612.19493.2014

picture of Sulfur trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 87.636 F2 S1 F4 87.636
F3 S1 F4 159.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability