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: B2PLYP=FULL/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 B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-867.690511
Energy at 298.15K-867.694096
HF Energy-867.432488
Nuclear repulsion energy408.186477
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/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 1386 1386 206.41      
2 A1 800 800 38.01      
3 A1 665 665 1.89      
4 A1 545 545 41.60      
5 A1 150 150 0.05      
6 A2 538 538 0.00      
7 B1 979 979 223.52      
8 B1 537 537 33.88      
9 B1 272 272 0.40      
10 B2 966 966 387.69      
11 B2 608 608 46.49      
12 B2 523 523 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 3984.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3984.2 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 B2PLYP=FULL/3-21G*
ABC
0.13167 0.10763 0.10290

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.142
O2 0.000 0.000 1.579
F3 0.000 1.591 -0.113
F4 0.000 -1.591 -0.113
F5 1.334 0.000 -0.715
F6 -1.334 0.000 -0.715

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43771.61151.61151.58521.5852
O21.43772.32312.32312.65372.6537
F31.61152.32313.18252.16182.1618
F41.61152.32313.18252.16182.1618
F51.58522.65372.16182.16182.6680
F61.58522.65372.16182.16182.6680

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 99.097 O2 S1 F4 99.097
O2 S1 F5 122.698 O2 S1 F6 122.698
F3 S1 F4 161.805 F3 S1 F5 85.100
F3 S1 F6 85.100 F4 S1 F5 85.100
F4 S1 F6 85.100 F5 S1 F6 114.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability