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	hartrees
Energy at 0K	-797.312752
Energy at 298.15K	-797.314859
HF Energy	-797.312752
Nuclear repulsion energy	84.295609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2662	2554	3.05
2	A	898	862	0.25
3	A	522	500	0.12
4	A	440	422	20.20
5	B	2664	2556	6.22
6	B	896	859	7.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.039	-0.055
S2	0.000	-1.039	-0.055
H3	0.953	1.234	0.885
H4	-0.953	-1.234	0.885

	S1	S2	H3	H4
S1		2.0781	1.3530	2.6378
S2	2.0781		2.6378	1.3530
H3	1.3530	2.6378		3.1174
H4	2.6378	1.3530	3.1174

Number	Element	Mulliken
1	S	-0.122
2	S	-0.122
3	H	0.122
4	H	0.122

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBE1PBE/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	3.699	0.429	0.000
y	0.429	6.705	0.000
z	0.000	0.000	3.657

<r²>	57.760
(<r²>)^1/2	7.600

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)