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	hartrees
Energy at 0K	-796.270857
Energy at 298.15K	-796.273042
HF Energy	-796.270857
Nuclear repulsion energy	85.295957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2836	2576	0.09
2	A	984	894	1.16
3	A	562	511	0.01
4	A	453	411	15.59
5	B	2836	2577	1.78
6	B	988	897	6.47

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.029	-0.055
S2	0.000	-1.029	-0.055
H3	0.928	1.233	0.873
H4	-0.928	-1.233	0.873

	S1	S2	H3	H4
S1		2.0578	1.3284	2.6156
S2	2.0578		2.6156	1.3284
H3	1.3284	2.6156		3.0877
H4	2.6156	1.3284	3.0877

Number	Element	Mulliken
1	S	-0.119
2	S	-0.119
3	H	0.119
4	H	0.119

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: HF/aug-cc-pVQZ

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	5.481	0.325	0.000
y	0.325	8.124	0.000
z	0.000	0.000	5.453

<r²>	57.028
(<r²>)^1/2	7.552

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)