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	hartrees
Energy at 0K	-1716.927869
Energy at 298.15K	-1716.928188
HF Energy	-1716.927869
Nuclear repulsion energy	327.621720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	537	520	7.16
2	A	436	422	35.88
3	A	201	195	0.51
4	A	95	92	0.12
5	B	423	409	126.34
6	B	231	224	6.99

Atom	x (Å)	y (Å)	z (Å)
S1	0.458	0.889	0.729
S2	-0.458	-0.889	0.729
Cl3	-0.458	2.088	-0.687
Cl4	0.458	-2.088	-0.687

	S1	S2	Cl3	Cl4
S1		1.9996	2.0695	3.2963
S2	1.9996		3.2963	2.0695
Cl3	2.0695	3.2963		4.2754
Cl4	3.2963	2.0695	4.2754

Number	Element	Mulliken
1	S	0.194
2	S	0.194
3	Cl	-0.194
4	Cl	-0.194

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

using model chemistry: B3LYPultrafine/aug-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	1.138	1.138
CHELPG
AIM
ESP

	x	y	z
x	8.564	-0.883	0.000
y	-0.883	16.879	0.000
z	0.000	0.000	10.156

<r²>	256.012
(<r²>)^1/2	16.000