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	hartrees
Energy at 0K	-793.635073
Energy at 298.15K	-793.636979
HF Energy	-793.635073
Nuclear repulsion energy	78.333780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2490	2377	16.85
2	A	843	805	0.76
3	A	441	421	0.14
4	A	341	326	35.41
5	B	2490	2377	21.30
6	B	823	786	1.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.134	-0.054
S2	0.000	-1.134	-0.054
H3	1.007	1.276	0.870
H4	-1.007	-1.276	0.870

	S1	S2	H3	H4
S1		2.2679	1.3739	2.7707
S2	2.2679		2.7707	1.3739
H3	1.3739	2.7707		3.2511
H4	2.7707	1.3739	3.2511

Number	Element	Mulliken
1	S	-0.122
2	S	-0.122
3	H	0.122
4	H	0.122

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: mPW1PW91/3-21G

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
x	3.208	0.579	0.000
y	0.579	7.668	0.000
z	0.000	0.000	2.886

<r²>	65.317
(<r²>)^1/2	8.082

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)