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	hartrees
Energy at 0K	-1716.931439
Energy at 298.15K	-1716.931790
HF Energy	-1716.931439
Nuclear repulsion energy	329.209548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	555	538	8.26
2	A	444	430	36.96
3	A	203	197	0.45
4	A	97	94	0.13
5	B	429	416	137.40
6	B	233	225	6.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.451	0.864	0.719
S2	-0.451	-0.864	0.719
Cl3	-0.451	2.113	-0.676
Cl4	0.451	-2.113	-0.676

	S1	S2	Cl3	Cl4
S1		1.9492	2.0784	3.2876
S2	1.9492		3.2876	2.0784
Cl3	2.0784	3.2876		4.3212
Cl4	3.2876	2.0784	4.3212

Number	Element	Mulliken
1	S	0.133
2	S	0.133
3	Cl	-0.133
4	Cl	-0.133

All results from a given calculation for ClSSCl (Disulfur dichloride)

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	Total
	0.000	0.000	1.065	1.065
CHELPG
AIM
ESP

	x	y	z
x	6.569	-0.785	0.000
y	-0.785	15.041	0.000
z	0.000	0.000	8.209

<r²>	253.869
(<r²>)^1/2	15.933