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	hartrees
Energy at 0K	-1393.929065
Energy at 298.15K	-1393.929964
HF Energy	-1393.929065
Nuclear repulsion energy	278.702370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1258	1216	163.98
2	A'	478	462	67.05
3	A'	328	317	8.59
4	A'	175	169	0.03
5	A"	436	421	184.08
6	A"	270	261	7.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.724	0.000
O2	-1.105	1.399	0.000
Cl3	0.177	-0.670	1.610
Cl4	0.177	-0.670	-1.610

	S1	O2	Cl3	Cl4
S1		1.4487	2.1301	2.1301
O2	1.4487		2.9185	2.9185
Cl3	2.1301	2.9185		3.2207
Cl4	2.1301	2.9185	3.2207

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.751		O2	S1	Cl4	107.751
Cl3	S1	Cl4	98.224

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

using model chemistry: B3LYPultrafine/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	0.647
2	O	-0.337
3	Cl	-0.155
4	Cl	-0.155

	x	y	z	Total
	1.421	0.413	0.000	1.479
CHELPG
AIM
ESP

	x	y	z
x	4.935	-0.976	0.003
y	-0.976	7.504	-0.006
z	0.003	-0.006	9.801

<r²>	165.936
(<r²>)^1/2	12.882

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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