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	hartrees
Energy at 0K	-797.255653
Energy at 298.15K	-797.257777
HF Energy	-797.255653
Nuclear repulsion energy	84.603345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2686	2552	12.47
2	A	927	881	1.05
3	A	529	502	0.16
4	A	453	431	20.92
5	B	2688	2554	19.48
6	B	927	881	15.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.034	-0.055
S2	0.000	-1.034	-0.055
H3	0.950	1.248	0.881
H4	-0.950	-1.248	0.881

	S1	S2	H3	H4
S1		2.0685	1.3506	2.6432
S2	2.0685		2.6432	1.3506
H3	1.3506	2.6432		3.1365
H4	2.6432	1.3506	3.1365

Number	Element	Mulliken
1	S	-0.136
2	S	-0.136
3	H	0.136
4	H	0.136

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBE1PBE/6-31G*

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	3.559	0.483	0.000
y	0.483	6.507	0.000
z	0.000	0.000	3.493

<r²>	57.577
(<r²>)^1/2	7.588

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)