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

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-796.408485
Energy at 298.15K 
HF Energy-795.314019
Nuclear repulsion energy293.068532
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/TZVP
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 873 831 128.27 11.63 0.00 0.00
2 A1 544 518 1.91 13.35 0.47 0.64
3 A1 506 482 27.93 2.43 0.28 0.43
4 A1 217 206 1.30 0.56 0.71 0.83
5 A2 449 428 0.00 1.47 0.75 0.86
6 B1 846 806 194.41 4.90 0.75 0.86
7 B1 336 320 14.34 0.10 0.75 0.86
8 B2 732 697 678.78 1.56 0.75 0.86
9 B2 513 489 0.01 0.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2507.6 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2389.0 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/TZVP
ABC
0.21401 0.13013 0.10289

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.385
F2 0.000 1.680 0.277
F3 0.000 -1.680 0.277
F4 1.220 0.000 -0.619
F5 -1.220 0.000 -0.619

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68401.68401.58031.5803
F21.68403.36102.26172.2617
F31.68403.36102.26172.2617
F41.58032.26172.26172.4396
F51.58032.26172.26172.4396

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 172.621 F2 S1 F4 87.655
F2 S1 F5 87.655 F3 S1 F4 87.655
F3 S1 F5 87.655 F4 S1 F5 101.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability