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	hartrees
Energy at 0K	-1390.238392
Energy at 298.15K	-1390.239318
Nuclear repulsion energy	282.258261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1251	1238	134.55
2	A'	492	487	63.94
3	A'	329	325	6.09
4	A'	174	172	0.07
5	A"	451	446	184.89
6	A"	271	268	2.95

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.716	0.000
O2	-1.111	1.385	0.000
Cl3	0.178	-0.663	1.579
Cl4	0.178	-0.663	-1.579

	S1	O2	Cl3	Cl4
S1		1.4513	2.0963	2.0963
O2	1.4513		2.8886	2.8886
Cl3	2.0963	2.8886		3.1576
Cl4	2.0963	2.8886	3.1576

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.635		O2	S1	Cl4	107.635
Cl3	S1	Cl4	97.724

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

using model chemistry: LSDA/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	0.519
2	O	-0.283
3	Cl	-0.118
4	Cl	-0.118

	x	y	z	Total
	1.307	0.231	0.000	1.328
CHELPG
AIM
ESP

	x	y	z
x	5.000	-0.968	0.000
y	-0.968	7.461	0.000
z	0.000	0.000	9.644

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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