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	hartrees
Energy at 0K	-1393.746759
Energy at 298.15K	-1393.747719
HF Energy	-1393.746759
Nuclear repulsion energy	281.577888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1262	1218	162.62
2	A'	493	475	66.81
3	A'	339	327	7.30
4	A'	182	175	0.02
5	A"	451	436	179.95
6	A"	278	268	5.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.175	0.700	0.000
O2	-1.094	1.385	0.000
Cl3	0.175	-0.656	1.579
Cl4	0.175	-0.656	-1.579

	S1	O2	Cl3	Cl4
S1		1.4422	2.0811	2.0811
O2	1.4422		2.8753	2.8753
Cl3	2.0811	2.8753		3.1573
Cl4	2.0811	2.8753	3.1573

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.017		O2	S1	Cl4	108.017
Cl3	S1	Cl4	98.681

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

using model chemistry: B3PW91/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	1.004
2	O	-0.641
3	Cl	-0.182
4	Cl	-0.182

	x	y	z	Total
	1.386	0.167	0.000	1.396
CHELPG
AIM
ESP

	x	y	z
x	6.554	-0.926	0.000
y	-0.926	8.646	0.000
z	0.000	0.000	10.805

<r²>	162.571
(<r²>)^1/2	12.750

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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