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	hartrees
Energy at 0K	-1393.854845
Energy at 298.15K	-1393.855682
Nuclear repulsion energy	274.945679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1193	1158	158.51
2	A'	465	451	60.85
3	A'	315	306	7.01
4	A'	169	164	0.02
5	A"	427	414	168.54
6	A"	257	249	6.46

Atom	x (Å)	y (Å)	z (Å)
S1	0.181	0.733	0.000
O2	-1.130	1.417	0.000
Cl3	0.181	-0.679	1.629
Cl4	0.181	-0.679	-1.629

	S1	O2	Cl3	Cl4
S1		1.4785	2.1555	2.1555
O2	1.4785		2.9601	2.9601
Cl3	2.1555	2.9601		3.2573
Cl4	2.1555	2.9601	3.2573

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.631		O2	S1	Cl4	107.631
Cl3	S1	Cl4	98.153

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.883
2	O	-0.572
3	Cl	-0.155
4	Cl	-0.155

	x	y	z	Total
	1.435	0.403	0.000	1.490
CHELPG
AIM
ESP

	x	y	z
x	6.557	-1.086	0.000
y	-1.086	8.859	0.000
z	0.000	0.000	11.284

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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