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	hartrees
Energy at 0K	-1390.104494
Energy at 298.15K	-1390.105441
Nuclear repulsion energy	283.534880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1266	1246	114.20
2	A'	502	494	63.00
3	A'	334	328	5.59
4	A'	178	175	0.09
5	A"	461	454	180.46
6	A"	273	269	2.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.713	0.000
O2	-1.102	1.388	0.000
Cl3	0.176	-0.662	1.569
Cl4	0.176	-0.662	-1.569

	S1	O2	Cl3	Cl4
S1		1.4456	2.0865	2.0865
O2	1.4456		2.8808	2.8808
Cl3	2.0865	2.8808		3.1375
Cl4	2.0865	2.8808	3.1375

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.917		O2	S1	Cl4	107.917
Cl3	S1	Cl4	97.503

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.353
2	O	-0.102
3	Cl	-0.125
4	Cl	-0.125

	x	y	z	Total
	1.128	0.320	0.000	1.173
CHELPG
AIM
ESP

	x	y	z
x	4.933	-0.856	0.000
y	-0.856	7.253	0.000
z	0.000	0.000	9.376

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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