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	hartrees
Energy at 0K	-797.582268
Energy at 298.15K	-797.584376
HF Energy	-797.582268
Nuclear repulsion energy	84.481437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2686	2557	5.42
2	A	915	871	1.17
3	A	522	497	0.11
4	A	439	418	22.35
5	B	2688	2559	8.82
6	B	910	866	15.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.037	-0.055
S2	0.000	-1.037	-0.055
H3	0.952	1.243	0.877
H4	-0.952	-1.243	0.877

	S1	S2	H3	H4
S1		2.0734	1.3480	2.6407
S2	2.0734		2.6407	1.3480
H3	1.3480	2.6407		3.1317
H4	2.6407	1.3480	3.1317

Number	Element	Mulliken
1	S	-0.096
2	S	-0.096
3	H	0.096
4	H	0.096

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: mPW1PW91/6-31+G**

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	4.357	0.441	0.000
y	0.441	6.880	0.000
z	0.000	0.000	4.315

<r²>	57.782
(<r²>)^1/2	7.601

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)