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	hartrees
Energy at 0K	-797.248418
Energy at 298.15K	-797.250467
HF Energy	-797.248418
Nuclear repulsion energy	83.360606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2544	2515	6.20
2	A	853	843	0.00
3	A	485	480	0.38
4	A	432	427	18.07
5	B	2547	2518	11.81
6	B	851	841	8.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.051	-0.056
S2	0.000	-1.051	-0.056
H3	0.963	1.248	0.893
H4	-0.963	-1.248	0.893

	S1	S2	H3	H4
S1		2.1020	1.3661	2.6669
S2	2.1020		2.6669	1.3661
H3	1.3661	2.6669		3.1523
H4	2.6669	1.3661	3.1523

Number	Element	Mulliken
1	S	-0.121
2	S	-0.121
3	H	0.121
4	H	0.121

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBEPBEultrafine/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	3.804	0.441	0.000
y	0.441	6.968	0.000
z	0.000	0.000	3.755

<r²>	58.746
(<r²>)^1/2	7.665

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)