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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-871.713002
Energy at 298.15K-871.716681
HF Energy-870.269596
Nuclear repulsion energy414.776115
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/Def2TZVPP
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 1416 1347 236.04      
2 A1 812 773 59.41      
3 A1 599 570 3.65      
4 A1 574 546 30.43      
5 A1 186 177 0.00      
6 A2 564 537 0.00      
7 B1 944 898 269.57      
8 B1 566 539 22.86      
9 B1 265 252 0.07      
10 B2 839 798 506.43      
11 B2 644 613 37.74      
12 B2 559 532 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3983.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3790.6 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/Def2TZVPP
ABC
0.13861 0.10871 0.10666

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.140
O2 0.000 0.000 1.554
F3 0.000 1.579 -0.099
F4 0.000 -1.579 -0.099
F5 1.284 0.000 -0.716
F6 -1.284 0.000 -0.716

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41391.59671.59671.54241.5424
O21.41392.28552.28552.60712.6071
F31.59672.28553.15762.12622.1262
F41.59672.28553.15762.12622.1262
F51.54242.60712.12622.12622.5671
F61.54242.60712.12622.12622.5671

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 98.593 O2 S1 F4 98.593
O2 S1 F5 123.678 O2 S1 F6 123.678
F3 S1 F4 162.814 F3 S1 F5 85.248
F3 S1 F6 85.248 F4 S1 F5 85.248
F4 S1 F6 85.248 F5 S1 F6 112.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability