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	hartrees
Energy at 0K	-797.665089
Energy at 298.15K	-797.667204
HF Energy	-797.665089
Nuclear repulsion energy	84.821206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2631	2631	1.32
2	A	900	900	0.09
3	A	513	513	0.03
4	A	454	454	12.68
5	B	2634	2634	5.19
6	B	902	902	6.90

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.032	-0.055
S2	0.000	-1.032	-0.055
H3	0.949	1.233	0.881
H4	-0.949	-1.233	0.881

	S1	S2	H3	H4
S1		2.0637	1.3478	2.6280
S2	2.0637		2.6280	1.3478
H3	1.3478	2.6280		3.1119
H4	2.6280	1.3478	3.1119

Number	Element	Mulliken
1	S	-0.116
2	S	-0.116
3	H	0.116
4	H	0.116

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: TPSSh/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	5.005	0.376	0.000
y	0.376	7.943	0.000
z	0.000	0.000	4.970

<r²>	57.112
(<r²>)^1/2	7.557

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)