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	hartrees
Energy at 0K	-797.288541
Energy at 298.15K
HF Energy	-797.288541
Nuclear repulsion energy	84.557320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2557	2557	0.80
2	A	864	864	0.00
3	A	503	503	0.04
4	A	443	443	11.41
5	B	2560	2560	5.52
6	B	865	865	8.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.034	-0.055
S2	0.000	-1.034	-0.055
H3	0.959	1.240	0.887
H4	-0.959	-1.240	0.887

	S1	S2	H3	H4
S1		2.0675	1.3598	2.6410
S2	2.0675		2.6410	1.3598
H3	1.3598	2.6410		3.1343
H4	2.6410	1.3598	3.1343

Number	Element	Mulliken
1	S	-0.146
2	S	-0.146
3	H	0.146
4	H	0.146

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBEPBE/aug-cc-pCVTZ

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	5.928	0.398	0.000
y	0.398	8.717	0.000
z	0.000	0.000	5.891

<r²>	57.509
(<r²>)^1/2	7.583

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBEPBE/aug-cc-pCVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)