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	hartrees
Energy at 0K	-113.958851
Energy at 298.15K	-113.959520
Nuclear repulsion energy	62.721445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	850	765	140.88
2	A'	431	388	65.28
3	A'	288	259	16.75
4	A'	165	148	1.35
5	A"	447	402	96.53
6	A"	232	209	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.197	0.777	0.000
O2	-1.232	1.449	0.000
Cl3	0.197	-0.707	1.689
Cl4	0.197	-0.707	-1.689

	S1	O2	Cl3	Cl4
S1		1.5795	2.2477	2.2477
O2	1.5795		3.0891	3.0891
Cl3	2.2477	3.0891		3.3776
Cl4	2.2477	3.0891	3.3776

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	106.323		O2	S1	Cl4	106.323
Cl3	S1	Cl4	97.417

All results from a given calculation for SOCl₂ (thionyl chloride)

using model chemistry: HF/LANL2DZ

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	0.917
2	O	-0.633
3	Cl	-0.142
4	Cl	-0.142

	x	y	z	Total
	2.831	0.366	0.000	2.854
CHELPG
AIM
ESP

	x	y	z
x	2.929	-1.957	0.000
y	-1.957	7.314	0.000
z	0.000	0.000	11.319

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for SOCl2 (thionyl chloride)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for SOCl₂ (thionyl chloride)