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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-692.532195
Energy at 298.15K-692.533566
HF Energy-692.096545
Nuclear repulsion energy185.033416
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/3-21G
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' 897 856 42.99      
2 A' 742 709 41.73      
3 A' 336 321 30.16      
4 A' 217 207 13.32      
5 A" 1047 1000 802.38      
6 A" 400 382 7.98      

Unscaled Zero Point Vibrational Energy (zpe) 1819.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1736.9 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/3-21G
ABC
0.38081 0.15966 0.11972

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.341 -0.295 0.000
F2 1.286 0.091 0.000
F3 -0.341 0.217 1.631
F4 -0.341 0.217 -1.631

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.67221.70931.7093
F21.67222.30702.3070
F31.70932.30703.2618
F41.70932.30703.2618

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 86.033 F2 S1 F4 86.033
F3 S1 F4 145.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability