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	hartrees
Energy at 0K	-1716.773128
Energy at 298.15K	-1716.773514
Nuclear repulsion energy	329.710989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	551	525	9.04
2	A	460	438	40.27
3	A	207	197	0.28
4	A	100	95	0.36
5	B	447	425	122.59
6	B	242	230	8.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.620	0.764	0.738
S2	-0.620	-0.764	0.738
Cl3	0.000	2.146	-0.695
Cl4	0.000	-2.146	-0.695

	S1	S2	Cl3	Cl4
S1		1.9677	2.0852	3.3020
S2	1.9677		3.3020	2.0852
Cl3	2.0852	3.3020		4.2923
Cl4	3.3020	2.0852	4.2923

Number	Element	Mulliken
1	S	0.141
2	S	0.141
3	Cl	-0.141
4	Cl	-0.141

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

using model chemistry: mPW1PW91/6-31G**

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	5.388	1.044	0.000
y	1.044	13.400	0.000
z	0.000	0.000	7.007

<r²>	253.429
(<r²>)^1/2	15.919