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	hartrees
Energy at 0K	-995.932568
Energy at 298.15K	-995.933506
HF Energy	-995.932568
Nuclear repulsion energy	226.821524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	726	692	100.95
2	A	598	570	2.34
3	A	281	268	0.88
4	A	179	171	3.31
5	B	693	660	230.84
6	B	315	300	16.24

Atom	x (Å)	y (Å)	z (Å)
S1	-0.392	0.892	-0.417
S2	0.392	-0.892	-0.417
F3	0.392	1.747	0.742
F4	-0.392	-1.747	0.742

	S1	S2	F3	F4
S1		1.9486	1.6395	2.8823
S2	1.9486		2.8823	1.6395
F3	1.6395	2.8823		3.5807
F4	2.8823	1.6395	3.5807

Number	Element	Mulliken
1	S	0.317
2	S	0.317
3	F	-0.317
4	F	-0.317

All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: wB97X-D/cc-pVDZ

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

	x	y	z	Total
	0.000	0.000	-1.870	1.870
CHELPG
AIM
ESP

	x	y	z
x	4.546	-0.603	0.000
y	-0.603	8.301	0.000
z	0.000	0.000	4.682

<r²>	126.687
(<r²>)^1/2	11.256