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

using model chemistry: wB97X-D/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/3-21G
 hartrees
Energy at 0K-867.844846
Energy at 298.15K-867.847809
HF Energy-867.844846
Nuclear repulsion energy388.723912
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 wB97X-D/3-21G
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 1183 1183 115.26      
2 A1 715 715 26.07      
3 A1 620 620 0.00      
4 A1 440 440 39.68      
5 A1 114 114 0.01      
6 A2 429 429 0.00      
7 B1 905 905 161.96      
8 B1 439 439 34.30      
9 B1 249 249 0.43      
10 B2 898 898 263.50      
11 B2 482 482 38.09      
12 B2 395 395 2.37      

Unscaled Zero Point Vibrational Energy (zpe) 3434.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3434.0 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 wB97X-D/3-21G
ABC
0.11784 0.09873 0.09353

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.149
O2 0.000 0.000 1.685
F3 0.000 1.654 -0.161
F4 0.000 -1.654 -0.161
F5 1.417 0.000 -0.720
F6 -1.417 0.000 -0.720

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.53581.68281.68281.66231.6623
O21.53582.47812.47812.79142.7914
F31.68282.47813.30832.24882.2488
F41.68282.47813.30832.24882.2488
F51.66232.79142.24882.24882.8337
F61.66232.79142.24882.24882.8337

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 100.598 O2 S1 F4 100.598
O2 S1 F5 121.530 O2 S1 F6 121.530
F3 S1 F4 158.804 F3 S1 F5 84.481
F3 S1 F6 84.481 F4 S1 F5 84.481
F4 S1 F6 84.481 F5 S1 F6 116.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.821      
2 O -0.542      
3 F -0.342      
4 F -0.342      
5 F -0.297      
6 F -0.297      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.776 0.776
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.320 0.000 0.000
y 0.000 -40.514 0.000
z 0.000 0.000 -40.098
Traceless
 xyz
x 2.986 0.000 0.000
y 0.000 -1.805 0.000
z 0.000 0.000 -1.181
Polar
3z2-r2-2.362
x2-y23.194
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.107 0.000 0.000
y 0.000 3.486 0.000
z 0.000 0.000 3.575


<r2> (average value of r2) Å2
<r2> 142.804
(<r2>)1/2 11.950