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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-31G
 hartrees
Energy at 0K-871.747621
Energy at 298.15K 
HF Energy-871.469166
Nuclear repulsion energy370.976341
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=FULLultrafine/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1031 1031 112.51      
2 A1 615 615 31.67      
3 A1 538 538 0.03      
4 A1 379 379 28.81      
5 A1 103 103 0.05      
6 A2 369 369 0.00      
7 B1 759 759 137.84      
8 B1 374 374 21.54      
9 B1 210 210 0.21      
10 B2 787 787 220.30      
11 B2 416 416 25.38      
12 B2 348 348 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 2963.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2963.6 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=FULLultrafine/6-31G
ABC
0.10769 0.08953 0.08525

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.165
O2 0.000 0.000 1.750
F3 0.000 1.738 -0.148
F4 0.000 -1.738 -0.148
F5 1.478 0.000 -0.776
F6 -1.478 0.000 -0.776

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.58531.76571.76571.75191.7519
O21.58532.57342.57342.92672.9267
F31.76572.57343.47562.36612.3661
F41.76572.57343.47562.36612.3661
F51.75192.92672.36612.36612.9557
F61.75192.92672.36612.36612.9557

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 100.201 O2 S1 F4 100.201
O2 S1 F5 122.482 O2 S1 F6 122.482
F3 S1 F4 159.598 F3 S1 F5 84.542
F3 S1 F6 84.542 F4 S1 F5 84.542
F4 S1 F6 84.542 F5 S1 F6 115.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability