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

using model chemistry: B2PLYP=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-796.744569
Energy at 298.15K 
HF Energy-796.525532
Nuclear repulsion energy272.411643
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 B2PLYP=FULL/6-31G
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 725 725 51.02 17.62 0.00 0.01
2 A1 527 527 0.46 15.73 0.51 0.67
3 A1 383 383 33.27 3.35 0.31 0.48
4 A1 92 92 0.62 1.20 0.73 0.84
5 A2 352 352 0.00 4.02 0.75 0.86
6 B1 757 757 94.22 7.00 0.75 0.86
7 B1 278 278 17.03 0.10 0.75 0.86
8 B2 777 777 298.82 1.59 0.75 0.86
9 B2 386 386 6.78 1.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2138.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2138.6 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 B2PLYP=FULL/6-31G
ABC
0.17673 0.12199 0.08645

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.437
F2 0.000 1.769 0.174
F3 0.000 -1.769 0.174
F4 1.415 0.000 -0.563
F5 -1.415 0.000 -0.563

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.78831.78831.73271.7327
F21.78833.53782.38232.3823
F31.78833.53782.38232.3823
F41.73272.38232.38232.8303
F51.73272.38232.38232.8303

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 163.123 F2 S1 F4 85.143
F2 S1 F5 85.143 F3 S1 F4 85.143
F3 S1 F5 85.143 F4 S1 F5 109.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability