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	hartrees
Energy at 0K	-1716.373859
Energy at 298.15K
HF Energy	-1716.079388
Nuclear repulsion energy	340.151505

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'	705	674	127.73	24.25	0.26	0.41
2	A'	404	386	103.58	24.28	0.04	0.08
3	A'	247	236	12.26	21.25	0.25	0.40
4	A'	163	156	0.00	7.93	0.63	0.77
5	A"	373	356	139.41	17.55	0.75	0.86
6	A"	180	172	6.31	16.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	-1.234	1.463	0.000
S2	0.395	0.499	0.000
Cl3	0.395	-0.923	1.610
Cl4	0.395	-0.923	-1.610

	S1	S2	Cl3	Cl4
S1		1.8921	3.3069	3.3069
S2	1.8921		2.1482	2.1482
Cl3	3.3069	2.1482		3.2199
Cl4	3.3069	2.1482	3.2199

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	Cl3	109.704		S1	S2	Cl4	109.704
Cl3	S2	Cl4	97.084

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

using model chemistry: B2PLYP=FULLultrafine/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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Number	Element	Mulliken
1	S	-0.079
2	S	0.376
3	Cl	-0.148
4	Cl	-0.148

	x	y	z	Total
	0.183	1.067	0.000	1.082
CHELPG
AIM
ESP

	x	y	z
x	8.588	-3.685	0.001
y	-3.685	11.469	-0.001
z	0.001	-0.001	11.054

<r²>	219.215
(<r²>)^1/2	14.806

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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