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	hartrees
Energy at 0K	-797.648924
Energy at 298.15K	-797.651016
HF Energy	-797.648924
Nuclear repulsion energy	84.535843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2625	2527	2.02
2	A	894	861	0.02
3	A	502	484	0.06
4	A	444	427	12.71
5	B	2628	2529	6.10
6	B	897	863	5.96

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.034	-0.054
S2	0.000	-1.034	-0.054
H3	0.957	1.234	0.872
H4	-0.957	-1.234	0.872

	S1	S2	H3	H4
S1		2.0681	1.3465	2.6303
S2	2.0681		2.6303	1.3465
H3	1.3465	2.6303		3.1233
H4	2.6303	1.3465	3.1233

Number	Element	Mulliken
1	S	-0.116
2	S	-0.116
3	H	0.116
4	H	0.116

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: B3LYP/Def2TZVPP

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	4.403	0.397	0.000
y	0.397	7.499	0.000
z	0.000	0.000	4.378

<r²>	57.484
(<r²>)^1/2	7.582

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)