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	hartrees
Energy at 0K	-122.754624
Energy at 298.15K	-122.757862
HF Energy	-122.754624
Nuclear repulsion energy	167.752564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1280	1236	208.61
2	A₁	720	695	58.03
3	A₁	563	544	2.85
4	A₁	511	493	25.25
5	A₁	154	148	0.02
6	A₂	501	484	0.00
7	B₁	846	817	248.21
8	B₁	499	482	17.99
9	B₁	234	226	0.13
10	B₂	808	780	471.68
11	B₂	576	556	24.42
12	B₂	500	483	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.147
O2	0.000	0.000	1.597
F3	0.000	1.634	-0.084
F4	0.000	-1.634	-0.084
F5	1.328	0.000	-0.757
F6	-1.328	0.000	-0.757

	S1	O2	F3	F4	F5	F6
S1		1.4503	1.6504	1.6504	1.6064	1.6064
O2	1.4503		2.3441	2.3441	2.7025	2.7025
F3	1.6504	2.3441		3.2686	2.2110	2.2110
F4	1.6504	2.3441	3.2686		2.2110	2.2110
F5	1.6064	2.7025	2.2110	2.2110		2.6569
F6	1.6064	2.7025	2.2110	2.2110	2.6569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	S1	F3	98.017	O2	S1	F4	98.017
O2	S1	F5	124.209	O2	S1	F6	124.209
F3	S1	F4	163.967	F3	S1	F5	85.503
F3	S1	F6	85.503	F4	S1	F5	85.503
F4	S1	F6	85.503	F5	S1	F6	111.582

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	S	0.870
2	O	-0.210
3	F	-0.209
4	F	-0.209
5	F	-0.121
6	F	-0.121

	x	y	z	Total
	0.000	0.000	-0.948	0.948
CHELPG
AIM
ESP

<r²>	109.439
(<r²>)^1/2	10.461

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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