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	hartrees
Energy at 0K	-1393.804031
Energy at 298.15K	-1393.805072
HF Energy	-1393.804031
Nuclear repulsion energy	284.695836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1302	1243	204.23
2	A'	517	493	84.57
3	A'	354	338	7.74
4	A'	192	184	0.06
5	A"	470	449	198.37
6	A"	288	275	3.87

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.716	0.000
O2	-1.110	1.353	0.000
Cl3	0.178	-0.655	1.551
Cl4	0.178	-0.655	-1.551

	S1	O2	Cl3	Cl4
S1		1.4372	2.0705	2.0705
O2	1.4372		2.8462	2.8462
Cl3	2.0705	2.8462		3.1025
Cl4	2.0705	2.8462	3.1025

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.084		O2	S1	Cl4	107.084
Cl3	S1	Cl4	97.045

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

using model chemistry: M06-2X/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	0.624
2	O	-0.365
3	Cl	-0.130
4	Cl	-0.130

	x	y	z	Total
	1.623	0.123	0.000	1.627
CHELPG
AIM
ESP

	x	y	z
x	4.907	-0.922	0.000
y	-0.922	7.311	0.000
z	0.000	0.000	9.343

<r²>	159.053
(<r²>)^1/2	12.612

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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