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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-866.382288
Energy at 298.15K-866.385995
HF Energy-865.638276
Nuclear repulsion energy409.239840
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 QCISD/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 1399 1345 222.56      
2 A1 828 795 37.36      
3 A1 685 658 2.08      
4 A1 563 541 48.66      
5 A1 167 161 0.12      
6 A2 555 533 0.00      
7 B1 1008 969 224.78      
8 B1 552 530 40.75      
9 B1 275 264 0.63      
10 B2 991 952 405.01      
11 B2 630 605 56.41      
12 B2 545 524 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 4097.5 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3938.1 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 QCISD/3-21G*
ABC
0.13286 0.10747 0.10378

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.141
O2 0.000 0.000 1.576
F3 0.000 1.591 -0.101
F4 0.000 -1.591 -0.101
F5 1.320 0.000 -0.724
F6 -1.320 0.000 -0.724

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43441.60961.60961.57871.5787
O21.43442.31172.31172.65192.6519
F31.60962.31173.18252.15952.1595
F41.60962.31173.18252.15952.1595
F51.57872.65192.15952.15952.6404
F61.57872.65192.15952.15952.6404

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 98.667 O2 S1 F4 98.667
O2 S1 F5 123.251 O2 S1 F6 123.251
F3 S1 F4 162.667 F3 S1 F5 85.261
F3 S1 F6 85.261 F4 S1 F5 85.261
F4 S1 F6 85.261 F5 S1 F6 113.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability