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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-870.346542
Energy at 298.15K-870.348997
HF Energy-869.580320
Nuclear repulsion energy370.510784
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 QCISD/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 938 904 80.80      
2 A1 617 594 18.69      
3 A1 556 536 0.11      
4 A1 390 376 38.76      
5 A1 102 98 0.05      
6 A2 388 374 0.00      
7 B1 787 758 105.65      
8 B1 382 368 30.51      
9 B1 216 209 0.63      
10 B2 805 776 204.15      
11 B2 426 411 29.14      
12 B2 341 329 3.94      

Unscaled Zero Point Vibrational Energy (zpe) 2974.1 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2865.8 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 QCISD/6-31G
ABC
0.10689 0.08948 0.08534

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.157
O2 0.000 0.000 1.775
F3 0.000 1.733 -0.166
F4 0.000 -1.733 -0.166
F5 1.482 0.000 -0.763
F6 -1.482 0.000 -0.763

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.61731.76291.76291.74411.7441
O21.61732.60212.60212.93832.9383
F31.76292.60213.46592.35672.3567
F41.76292.60213.46592.35672.3567
F51.74412.93832.35672.35672.9635
F61.74412.93832.35672.35672.9635

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 100.582 O2 S1 F4 100.582
O2 S1 F5 121.835 O2 S1 F6 121.835
F3 S1 F4 158.837 F3 S1 F5 84.441
F3 S1 F6 84.441 F4 S1 F5 84.441
F4 S1 F6 84.441 F5 S1 F6 116.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability