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	hartrees
Energy at 0K	-797.661235
Energy at 298.15K	-797.663351
HF Energy	-797.661235
Nuclear repulsion energy	84.929156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2667	2555	0.18
2	A	900	862	0.13
3	A	528	506	0.00
4	A	440	422	13.29
5	B	2669	2557	2.49
6	B	899	862	5.78

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.030	-0.055
S2	0.000	-1.030	-0.055
H3	0.950	1.227	0.880
H4	-0.950	-1.227	0.880

	S1	S2	H3	H4
S1		2.0610	1.3472	2.6217
S2	2.0610		2.6217	1.3472
H3	1.3472	2.6217		3.1039
H4	2.6217	1.3472	3.1039

Number	Element	Mulliken
1	S	-0.155
2	S	-0.155
3	H	0.155
4	H	0.155

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	5.682	0.361	0.000
y	0.361	8.344	0.000
z	0.000	0.000	5.647

<r²>	57.054
(<r²>)^1/2	7.553

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)