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	hartrees
Energy at 0K	-1716.385757
Energy at 298.15K
HF Energy	-1716.082136
Nuclear repulsion energy	340.148589

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'	703	674	125.29	31.09	0.17	0.29
2	A'	400	384	99.49	25.99	0.05	0.10
3	A'	246	236	12.41	19.95	0.19	0.32
4	A'	162	156	0.00	7.27	0.60	0.75
5	A"	368	353	131.80	18.96	0.75	0.86
6	A"	179	172	6.74	13.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	-1.235	1.461	0.000
S2	0.395	0.502	0.000
Cl3	0.395	-0.924	1.609
Cl4	0.395	-0.924	-1.609

	S1	S2	Cl3	Cl4
S1		1.8912	3.3065	3.3065
S2	1.8912		2.1494	2.1494
Cl3	3.3065	2.1494		3.2177
Cl4	3.3065	2.1494	3.2177

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	Cl3	109.667		S1	S2	Cl4	109.667
Cl3	S2	Cl4	96.922

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	-0.107
2	S	0.494
3	Cl	-0.193
4	Cl	-0.193

	x	y	z	Total
	0.138	1.074	0.000	1.083
CHELPG
AIM
ESP

	x	y	z
x	10.473	-3.469	0.001
y	-3.469	13.378	-0.002
z	0.001	-0.002	13.049

<r²>	219.365
(<r²>)^1/2	14.811

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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