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	hartrees
Energy at 0K	-1716.136871
Energy at 298.15K	-1716.137233
HF Energy	-1716.136871
Nuclear repulsion energy	338.628698

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'	692	686	112.12	23.13	0.17	0.29
2	A'	390	387	74.73	18.43	0.05	0.10
3	A'	237	235	8.91	17.11	0.19	0.32
4	A'	153	152	0.01	7.67	0.63	0.77
5	A"	356	353	126.41	9.85	0.75	0.86
6	A"	176	174	5.68	11.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	-1.220	1.481	0.000
S2	0.391	0.489	0.000
Cl3	0.391	-0.927	1.628
Cl4	0.391	-0.927	-1.628

	S1	S2	Cl3	Cl4
S1		1.8917	3.3230	3.3230
S2	1.8917		2.1577	2.1577
Cl3	3.3230	2.1577		3.2560
Cl4	3.3230	2.1577	3.2560

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	Cl3	110.123		S1	S2	Cl4	110.123
Cl3	S2	Cl4	97.967

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

using model chemistry: PBEPBE/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	-0.324
2	S	0.806
3	Cl	-0.241
4	Cl	-0.241

	x	y	z	Total
	-0.008	1.039	0.000	1.039
CHELPG
AIM
ESP

	x	y	z
x	10.269	-3.370	0.000
y	-3.370	13.149	0.000
z	0.000	0.000	13.176

<r²>	221.388
(<r²>)^1/2	14.879

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

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

States and conformations

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