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	hartrees
Energy at 0K	-797.244297
Energy at 298.15K	-797.246358
HF Energy	-797.244297
Nuclear repulsion energy	83.483064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2552	2552	5.20
2	A	849	849	0.01
3	A	491	491	0.37
4	A	431	431	15.46
5	B	2556	2556	12.82
6	B	852	852	6.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.048	-0.056
S2	0.000	-1.048	-0.056
H3	0.967	1.246	0.898
H4	-0.967	-1.246	0.898

	S1	S2	H3	H4
S1		2.0960	1.3732	2.6666
S2	2.0960		2.6666	1.3732
H3	1.3732	2.6666		3.1550
H4	2.6666	1.3732	3.1550

Number	Element	Mulliken
1	S	-0.114
2	S	-0.114
3	H	0.114
4	H	0.114

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBEPBE/cc-pCVDZ

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	3.663	0.553	0.000
y	0.553	6.745	0.000
z	0.000	0.000	3.590

<r²>	58.323
(<r²>)^1/2	7.637

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBEPBE/cc-pCVDZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)