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	hartrees
Energy at 0K	-1393.919298
Energy at 298.15K	-1393.920109
HF Energy	-1393.919298
Nuclear repulsion energy	278.386144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1226	1210	134.85
2	A'	455	449	53.40
3	A'	313	309	8.40
4	A'	170	168	0.00
5	A"	405	400	168.61
6	A"	260	257	12.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.720	0.000
O2	-1.099	1.407	0.000
Cl3	0.176	-0.670	1.616
Cl4	0.176	-0.670	-1.616

	S1	O2	Cl3	Cl4
S1		1.4478	2.1314	2.1314
O2	1.4478		2.9237	2.9237
Cl3	2.1314	2.9237		3.2328
Cl4	2.1314	2.9237	3.2328

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.495		O2	S1	Cl4	108.495
Cl3	S1	Cl4	99.710

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.340
2	O	-0.142
3	Cl	-0.099
4	Cl	-0.099

	x	y	z	Total
	1.187	0.315	0.000	1.229
CHELPG
AIM
ESP

	x	y	z
x	6.614	-0.961	0.000
y	-0.961	8.789	0.000
z	0.000	0.000	11.256

<r²>	166.408
(<r²>)^1/2	12.900

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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