return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-482.836306
Energy at 298.15K-482.838446
HF Energy-482.078982
Nuclear repulsion energy232.451809
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/LANL2DZ
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 1169 1126 207.89      
2 A1 539 520 75.21      
3 A1 481 463 1.21      
4 A1 360 347 21.34      
5 A1 85 82 0.77      
6 A2 361 348 0.00      
7 B1 655 631 184.35      
8 B1 358 345 11.61      
9 B1 199 192 0.03      
10 B2 691 665 210.35      
11 B2 409 394 22.58      
12 B2 359 346 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 2833.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2729.2 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/LANL2DZ
ABC
0.10510 0.08728 0.08171

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.184
O2 0.000 0.000 1.731
F3 0.000 1.774 -0.141
F4 0.000 -1.774 -0.141
F5 1.511 0.000 -0.792
F6 -1.511 0.000 -0.792

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.54731.80311.80311.79931.7993
O21.54732.57872.57872.94172.9417
F31.80312.57873.54732.41972.4197
F41.80312.57873.54732.41972.4197
F51.79932.94172.41972.41973.0225
F61.79932.94172.41972.41973.0225

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 100.371 O2 S1 F4 100.371
O2 S1 F5 122.869 O2 S1 F6 122.869
F3 S1 F4 159.259 F3 S1 F5 84.393
F3 S1 F6 84.393 F4 S1 F5 84.393
F4 S1 F6 84.393 F5 S1 F6 114.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability