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

using model chemistry: CCD/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 CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-696.812209
Energy at 298.15K-696.813593
HF Energy-695.879743
Nuclear repulsion energy193.787361
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-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' 901 858 114.61      
2 A' 621 592 15.70      
3 A' 396 377 15.70      
4 A' 202 192 7.24      
5 A" 769 732 562.72      
6 A" 500 476 1.94      

Unscaled Zero Point Vibrational Energy (zpe) 1694.4 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1613.4 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-pV(T+d)Z
ABC
0.45929 0.16819 0.12595

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.319 -0.192 0.000
F2 1.206 0.127 0.000
F3 -0.319 0.108 1.612
F4 -0.319 0.108 -1.612

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.55861.63931.6393
F21.55862.21932.2193
F31.63932.21933.2232
F41.63932.21933.2232

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 87.855 F2 S1 F4 87.855
F3 S1 F4 158.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability