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	hartrees
Energy at 0K	-1390.064077
Energy at 298.15K	-1390.064928
Nuclear repulsion energy	278.893372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1238	1215	122.54
2	A'	476	467	65.59
3	A'	320	314	8.71
4	A'	167	164	0.45
5	A"	436	427	188.44
6	A"	263	258	3.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.710	0.000
O2	-1.109	1.411	0.000
Cl3	0.177	-0.666	1.609
Cl4	0.177	-0.666	-1.609

	S1	O2	Cl3	Cl4
S1		1.4648	2.1176	2.1176
O2	1.4648		2.9255	2.9255
Cl3	2.1176	2.9255		3.2188
Cl4	2.1176	2.9255	3.2188

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.111		O2	S1	Cl4	108.111
Cl3	S1	Cl4	98.927

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

using model chemistry: LSDA/6-31G**

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	0.611
2	O	-0.345
3	Cl	-0.133
4	Cl	-0.133

	x	y	z	Total
	1.291	0.687	0.000	1.462
CHELPG
AIM
ESP

	x	y	z
x	3.992	-1.077	0.000
y	-1.077	6.751	0.000
z	0.000	0.000	9.068

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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