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	hartrees
Energy at 0K	-797.657135
Energy at 298.15K	-797.659250
HF Energy	-797.657135
Nuclear repulsion energy	84.575811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2636	2553	2.22
2	A	900	872	0.07
3	A	512	496	0.08
4	A	453	438	13.54
5	B	2638	2555	6.58
6	B	902	873	6.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.033	-0.054
S2	0.000	-1.033	-0.054
H3	0.963	1.226	0.872
H4	-0.963	-1.226	0.872

	S1	S2	H3	H4
S1		2.0668	1.3497	2.6248
S2	2.0668		2.6248	1.3497
H3	1.3497	2.6248		3.1176
H4	2.6248	1.3497	3.1176

Number	Element	Mulliken
1	S	-0.097
2	S	-0.097
3	H	0.097
4	H	0.097

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: TPSSh/cc-pVTZ

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	4.424	0.417	0.000
y	0.417	7.477	0.000
z	0.000	0.000	4.386

<r²>	57.312
(<r²>)^1/2	7.570

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)