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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-796.219130
Energy at 298.15K 
HF Energy-795.210184
Nuclear repulsion energy288.903416
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 857 821 98.50      
2 A1 559 536 2.65      
3 A1 476 457 20.54      
4 A1 201 193 1.07      
5 A2 414 397 0.00      
6 B1 839 804 173.49      
7 B1 316 303 10.75      
8 B2 757 726 642.88      
9 B2 476 456 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 2446.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2346.3 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/aug-cc-pVDZ
ABC
0.20695 0.12718 0.09994

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.392
F2 0.000 1.701 0.277
F3 0.000 -1.701 0.277
F4 1.244 0.000 -0.625
F5 -1.244 0.000 -0.625

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.70451.70451.60681.6068
F21.70453.40122.29192.2919
F31.70453.40122.29192.2919
F41.60682.29192.29192.4878
F51.60682.29192.29192.4878

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 172.248 F2 S1 F4 87.548
F2 S1 F5 87.548 F3 S1 F4 87.548
F3 S1 F5 87.548 F4 S1 F5 101.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability