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	hartrees
Energy at 0K	-1716.759273
Energy at 298.15K	-1716.759859
HF Energy	-1716.759273
Nuclear repulsion energy	347.531236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	710	710	157.17	13.47	0.18	0.31
2	A'	438	438	112.62	36.30	0.08	0.14
3	A'	267	267	6.65	16.90	0.20	0.33
4	A'	187	187	0.31	5.82	0.66	0.80
5	A"	413	413	130.87	28.12	0.75	0.86
6	A"	190	190	3.88	14.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	-1.231	1.429	0.000
S2	0.394	0.493	0.000
Cl3	0.394	-0.905	1.559
Cl4	0.394	-0.905	-1.559

	S1	S2	Cl3	Cl4
S1		1.8750	3.2431	3.2431
S2	1.8750		2.0939	2.0939
Cl3	3.2431	2.0939		3.1188
Cl4	3.2431	2.0939	3.1188

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	Cl3	109.474		S1	S2	Cl4	109.474
Cl3	S2	Cl4	96.272

All results from a given calculation for SSCl₂ (Thiothionyl chloride)

using model chemistry: M06-2X/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	S	-0.328
2	S	0.733
3	Cl	-0.202
4	Cl	-0.202

	x	y	z	Total
	0.444	0.438	0.000	0.624
CHELPG
AIM
ESP

	x	y	z
x	9.991	-3.144	0.000
y	-3.144	12.435	0.000
z	0.000	0.000	12.148

<r²>	210.781
(<r²>)^1/2	14.518

All results from a given calculation for SSCl2 (Thiothionyl chloride)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for SSCl₂ (Thiothionyl chloride)