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: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-871.360845
Energy at 298.15K-871.364513
HF Energy-870.035227
Nuclear repulsion energy414.169027
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 MP2/6-31G(2df,p)
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 1415 1337 197.66      
2 A1 798 753 49.53      
3 A1 612 578 3.63      
4 A1 568 537 24.81      
5 A1 188 177 0.00      
6 A2 557 526 0.00      
7 B1 935 883 223.35      
8 B1 563 532 18.99      
9 B1 267 252 0.20      
10 B2 872 824 411.86      
11 B2 635 599 29.96      
12 B2 550 519 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 3978.8 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3757.9 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 MP2/6-31G(2df,p)
ABC
0.13759 0.10870 0.10653

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.136
O2 0.000 0.000 1.553
F3 0.000 1.585 -0.081
F4 0.000 -1.585 -0.081
F5 1.286 0.000 -0.730
F6 -1.286 0.000 -0.730

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41791.59921.59921.55041.5504
O21.41792.27612.27612.62102.6210
F31.59922.27613.16912.14172.1417
F41.59922.27613.16912.14172.1417
F51.55042.62102.14172.14172.5720
F61.55042.62102.14172.14172.5720

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 97.767 O2 S1 F4 97.767
O2 S1 F5 123.953 O2 S1 F6 123.953
F3 S1 F4 164.466 F3 S1 F5 85.671
F3 S1 F6 85.671 F4 S1 F5 85.671
F4 S1 F6 85.671 F5 S1 F6 112.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability