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	hartrees
Energy at 0K	-1255.993160
Energy at 298.15K	-1255.993354
HF Energy	-1255.993160
Nuclear repulsion energy	178.691505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	647	636	37.16
2	A'	383	377	87.41
3	A'	195	192	4.46

Atom	x (Å)	y (Å)
Cl1	-1.635	-0.643
S2	0.000	0.770
S3	1.737	-0.087

	Cl1	S2	S3
Cl1		2.1606	3.4172
S2	2.1606		1.9366
S3	3.4172	1.9366

Number	Element	Mulliken
1	Cl	-0.156
2	S	0.172
3	S	-0.016

All results from a given calculation for ClS₂ (Sulfur chloride)

using model chemistry: PBEPBEultrafine/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	Total
	0.726	0.812	0.000	1.089
CHELPG
AIM
ESP

	x	y	z
x	12.448	0.686	0.000
y	0.686	5.179	0.000
z	0.000	0.000	3.036

<r²>	134.256
(<r²>)^1/2	11.587

All results from a given calculation for ClS2 (Sulfur chloride)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for ClS₂ (Sulfur chloride)