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	hartrees
Energy at 0K	-797.341007
Energy at 298.15K	-797.343130
HF Energy	-797.341007
Nuclear repulsion energy	85.001212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2662	2559	0.80
2	A	900	864	0.08
3	A	533	512	0.03
4	A	445	427	14.61
5	B	2665	2561	3.82
6	B	899	864	5.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.029	-0.055
S2	0.000	-1.029	-0.055
H3	0.950	1.225	0.882
H4	-0.950	-1.225	0.882

	S1	S2	H3	H4
S1		2.0584	1.3490	2.6199
S2	2.0584		2.6199	1.3490
H3	1.3490	2.6199		3.1010
H4	2.6199	1.3490	3.1010

Number	Element	Mulliken
1	S	-0.118
2	S	-0.118
3	H	0.118
4	H	0.118

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBE1PBE/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	4.422	0.411	0.000
y	0.411	7.390	0.000
z	0.000	0.000	4.380

<r²>	56.890
(<r²>)^1/2	7.543

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)