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

using model chemistry: MP3/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 MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-696.809559
Energy at 298.15K-696.810963
HF Energy-695.879915
Nuclear repulsion energy194.087436
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 MP3/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' 904 904 113.61      
2 A' 626 626 16.38      
3 A' 398 398 15.78      
4 A' 210 210 7.26      
5 A" 774 774 554.73      
6 A" 501 501 2.20      

Unscaled Zero Point Vibrational Energy (zpe) 1706.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1706.4 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 MP3/cc-pV(T+d)Z
ABC
0.45826 0.16903 0.12656

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.319 -0.195 0.000
F2 1.207 0.115 0.000
F3 -0.319 0.116 1.607
F4 -0.319 0.116 -1.607

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.55751.63631.6363
F21.55752.21612.2161
F31.63632.21613.2131
F41.63632.21613.2131

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 87.836 F2 S1 F4 87.836
F3 S1 F4 158.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability