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

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-860.465742
Energy at 298.15K-860.467456
HF Energy-860.379826
Nuclear repulsion energy371.790099
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/STO-3G
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 1045 1045 63.40      
2 A1 630 630 15.37      
3 A1 588 588 0.46      
4 A1 351 351 14.63      
5 A1 88 88 1.06      
6 A2 325 325 0.00      
7 B1 745 745 72.59      
8 B1 316 316 12.50      
9 B1 97 97 2.07      
10 B2 894 894 144.68      
11 B2 384 384 22.16      
12 B2 346 346 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2903.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2903.9 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 B2PLYP=FULL/STO-3G
ABC
0.10811 0.08968 0.08632

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.175
O2 0.000 0.000 1.778
F3 0.000 1.730 -0.058
F4 0.000 -1.730 -0.058
F5 1.398 0.000 -0.888
F6 -1.398 0.000 -0.888

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.60231.74521.74521.75711.7571
O21.60232.52182.52183.01063.0106
F31.74522.52183.45932.37442.3744
F41.74522.52183.45932.37442.3744
F51.75713.01062.37442.37442.7969
F61.75713.01062.37442.37442.7969

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 97.670 O2 S1 F4 97.670
O2 S1 F5 127.261 O2 S1 F6 127.261
F3 S1 F4 164.659 F3 S1 F5 85.365
F3 S1 F6 85.365 F4 S1 F5 85.365
F4 S1 F6 85.365 F5 S1 F6 105.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability