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	hartrees
Energy at 0K	-797.628655
Energy at 298.15K	-797.630685
HF Energy	-797.628655
Nuclear repulsion energy	83.205279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2578	2541	9.00
2	A	867	854	0.02
3	A	463	456	0.43
4	A	422	416	17.26
5	B	2580	2543	15.22
6	B	867	854	7.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.055	-0.056
S2	0.000	-1.055	-0.056
H3	0.957	1.246	0.891
H4	-0.957	-1.246	0.891

	S1	S2	H3	H4
S1		2.1096	1.3590	2.6650
S2	2.1096		2.6650	1.3590
H3	1.3590	2.6650		3.1412
H4	2.6650	1.3590	3.1412

Number	Element	Mulliken
1	S	-0.112
2	S	-0.112
3	H	0.112
4	H	0.112

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: B97D3/TZVP

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	3.769	0.425	0.000
y	0.425	6.987	0.000
z	0.000	0.000	3.728

<r²>	58.863
(<r²>)^1/2	7.672

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)