return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SF3 (Sulfur trifluoride)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-696.957208
Energy at 298.15K-696.958511
HF Energy-695.878443
Nuclear repulsion energy192.372509
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 MP2=FULL/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' 875 830 112.80      
2 A' 602 570 13.69      
3 A' 376 357 13.43      
4 A' 185 175 6.68      
5 A" 761 721 546.17      
6 A" 482 457 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 1639.9 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1554.8 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 MP2=FULL/cc-pV(T+d)Z
ABC
0.45779 0.16501 0.12342

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.321 -0.177 0.000
F2 1.213 0.140 0.000
F3 -0.321 0.087 1.630
F4 -0.321 0.087 -1.630

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.56641.65131.6513
F21.56642.23912.2391
F31.65132.23913.2602
F41.65132.23913.2602

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 88.150 F2 S1 F4 88.150
F3 S1 F4 161.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability